Molecules

18 pages, 1720 KiB

Open AccessArticle

Effects of Different pH Levels on the Structural and Functional Properties of Proteins of Phaeodactylum tricornutum

by Yanli Wang, Lai**g Zhu, Zhunyao Zhu, Meng Liu and **angzhong Zhao

Molecules 2024, 29(13), 3139; https://doi.org/10.3390/molecules29133139 (registering DOI) - 1 Jul 2024

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Phaeodactylum tricornutum is identified by its capacity for rapid growth, reproduction, and in vitro cultivation, as well as the presence of a range of high-value active compounds, including proteins, with potential food applications. The objective of this study was to investigate the effects [...] Read more.

Phaeodactylum tricornutum is identified by its capacity for rapid growth, reproduction, and in vitro cultivation, as well as the presence of a range of high-value active compounds, including proteins, with potential food applications. The objective of this study was to investigate the effects of pH shift treatments (pH of 3, 5, 7, 9, and 11) on the structural and functional properties of the Phaeodactylum tricornutum protein (PTP). The molecular weight of the PTP was predominantly distributed within the following ranges: below 5 kDa, 5-100 kDa, and above 100 kDa. Compared to the acidic environment, the PTP demonstrated higher solubility and greater free sulfhydryl group content in the alkaline environment. Additionally, PTP had a smaller particle size and higher thermal stability in alkaline environments. The PTP exhibited superior foaming ability (135%), emulsification activity index (3.72 m²/g), and emulsion stability index (137.71 min) in alkaline environments. The results of this investigation provide a foundation for the future development and application of the PTP in the food industry. Full article

12 pages, 1556 KiB

Open AccessArticle

Designing Organic Spin-Gapless Semiconductors via Molecular Adsorption on C₄N₃ Monolayer

by Dongqiu Zhao, **ao Tang, Wanyan **ng, Yixin Zhang, Xueying Gao, Mengrui Zhang, Zhengao **e, Xunwang Yan and Lin Ju

Molecules 2024, 29(13), 3138; https://doi.org/10.3390/molecules29133138 (registering DOI) - 1 Jul 2024

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Abstract

Spin-gapless semiconductor (SGS), a class of zero-gap materials with fully spin-polarized electrons and holes, offers significant potential for high-speed, low-energy consumption applications in spintronics, electronics, and optoelectronics. Our first-principles calculations revealed that the Pca21 C₄N₃ monolayer exhibits a ferromagnetic ground [...] Read more.

Spin-gapless semiconductor (SGS), a class of zero-gap materials with fully spin-polarized electrons and holes, offers significant potential for high-speed, low-energy consumption applications in spintronics, electronics, and optoelectronics. Our first-principles calculations revealed that the Pca21 C₄N₃ monolayer exhibits a ferromagnetic ground state. Its band structure displays SGS-like characteristics, with the energy gap between the valence and conduction bands near the Fermi level in the spin-down channel much smaller than the one in the other spin channel. To enhance its SGS properties, we introduced electrons into the Pca21 C₄N₃ monolayer by adsorbing the CO gas molecule on its surface. Stable gas adsorption (CO@C₄N₃) effectively narrowed the band gap in the spin-down channel without changing the band gap in the spin-up channel obviously. Moreover, injecting holes into the CO@C₄N₃ system could increase the net magnetic moments and induce an SGS-to-metallic phase transition, while injecting electrons into the CO@C₄N₃ system is able to lower the net magnetic moments and cause an SGS-to-half-metallic phase transition. Our findings not only underscore a new promising material for practical metal-free spintronics applications but also illustrate a viable pathway for designing SGSs. Full article

(This article belongs to the Special Issue Novel Two-Dimensional Energy-Environmental Materials)

24 pages, 4098 KiB

Open AccessArticle

Can Graph Machines Accurately Estimate ¹³C NMR Chemical Shifts of Benzenic Compounds?

by François Duprat, Jean-Luc Ploix and Gérard Dreyfus

Molecules 2024, 29(13), 3137; https://doi.org/10.3390/molecules29133137 (registering DOI) - 1 Jul 2024

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Abstract

In the organic laboratory, the ¹³C nuclear magnetic resonance (NMR) spectrum of a newly synthesized compound remains an essential step in elucidating its structure. For the chemist, the interpretation of such a spectrum, which is a set of chemical-shift values, is made [...] Read more.

In the organic laboratory, the ¹³C nuclear magnetic resonance (NMR) spectrum of a newly synthesized compound remains an essential step in elucidating its structure. For the chemist, the interpretation of such a spectrum, which is a set of chemical-shift values, is made easier if he/she has a tool capable of predicting with sufficient accuracy the carbon-shift values from the structure he/she intends to prepare. As there are few open-source methods for accurately estimating this property, we applied our graph-machine approach to build models capable of predicting the chemical shifts of carbons. For this study, we focused on benzene compounds, building an optimized model derived from training a database of 10,577 chemical shifts originating from 2026 structures that contain up to ten types of non-carbon atoms, namely H, O, N, S, P, Si, and halogens. It provides a training root-mean-squared relative error (RMSRE) of 0.5%, i.e., a root-mean-squared error (RMSE) of 0.6 ppm, and a mean absolute error (MAE) of 0.4 ppm for estimating the chemical shifts of the 10k carbons. The predictive capability of the graph-machine model is also compared with that of three commercial packages on a dataset of 171 original benzenic structures (1012 chemical shifts). The graph-machine model proves to be very efficient in predicting chemical shifts, with an RMSE of 0.9 ppm, and compares favorably with the RMSEs of 3.4, 1.8, and 1.9 ppm computed with the ChemDraw v. 23.1.1.3, ACD v. 11.01, and MestReNova v. 15.0.1-35756 packages respectively. Finally, a Docker-based tool is proposed to predict the carbon chemical shifts of benzenic compounds solely from their SMILES codes. Full article

(This article belongs to the Section Applied Chemistry)

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15 pages, 6078 KiB

Open AccessArticle

Air-Assisted Electrospinning of Dihydromyricetin-Loaded Dextran/Zein/Xylose Nanofibers and Effects of the Maillard Reaction on Fiber Properties

by Yupeng Ren, Jianhui An, Cheng Tian, Longchen Shang, Yexing Tao and Lingli Deng

Molecules 2024, 29(13), 3136; https://doi.org/10.3390/molecules29133136 (registering DOI) - 1 Jul 2024

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Abstract

Dihydromyricetin (DMY) has been encapsulated in delivery systems to address the solubility limitations of DMY in water and improve its bioavailability. Air-assisted electrospinning has been used as a novel technology to load DMY. To evaluate the impact of adding DMY to dextran/zein nanofibers [...] Read more.

Dihydromyricetin (DMY) has been encapsulated in delivery systems to address the solubility limitations of DMY in water and improve its bioavailability. Air-assisted electrospinning has been used as a novel technology to load DMY. To evaluate the impact of adding DMY to dextran/zein nanofibers and understand the effects of the Maillard reaction (MR) on the physical and functional properties of DMY-loaded nanofibers, dextran/zein/xylose nanofibers with 0%, 1%, 2%, 3%, and 4% DMY were fabricated, followed by MR crosslinking. Scanning electron microscopy (SEM) observations indicated that the addition of DMY and the MR did not affect the morphology of the nanofibers. X-ray diffraction (XRD) results indicated amorphous dispersion of DMY within the nanofibers and a decreased crystalline structure within the nanofibers following the MR, which might improve their molecular flexibility. The nanofibrous film formed after the MR exhibited both increased tensile strength and elastic modulus due to hydrogen bonding within the nanofibers and increased elongation at break attributed to the increased amorphization of the structure after crosslinking. The nanofibers were also found to exhibit improved heat stability after the MR. The antioxidant activity of the nanofibers indicated a dose-dependent effect of DMY on radical scavenging activity and reducing power. The maintenance of antioxidant activity of the nanofibers after the MR suggested heat stability of DMY during heat treatment. Overall, dextran/zein nanofibers with various DMY contents exhibited tunable physical properties and effective antioxidant activities, indicating that dextran/zein nanofibers offer a successful DMY delivery system, which can be further applied as an active package. Full article

(This article belongs to the Section Food Chemistry)

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14 pages, 2967 KiB

Open AccessArticle

Designing Dual-State and Aggregation-Induced Emissive Luminogens from Lignocellulosic Biosourced Molecules

by Maelys Bonnot, Nagham Ibrahim, Magali Allain and Pierre Frère

Molecules 2024, 29(13), 3135; https://doi.org/10.3390/molecules29133135 - 1 Jul 2024

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Abstract

Utilizing lignocellulosic biosourced platforms, we synthesized novel cyanostilbene (CS) derivatives featuring the 3,4-dimethoxyphenyl moiety. These derivatives were investigated for their emission properties in both solution and solid states. The two simple CS derivatives exhibit very weak luminescence in solution but significant luminescence in [...] Read more.

Utilizing lignocellulosic biosourced platforms, we synthesized novel cyanostilbene (CS) derivatives featuring the 3,4-dimethoxyphenyl moiety. These derivatives were investigated for their emission properties in both solution and solid states. The two simple CS derivatives exhibit very weak luminescence in solution but significant luminescence in the solid state, indicating distinct Aggregation-Induced Emission (AIE) characteristic. Furthermore, combining these two CS units, without conjugation and with quasi perpendicular orientation, results in a Dual-State Emission (DSE) fluorophore showing luminescence both in solution and solid states. X-ray crystallography studies on the solid-state compounds reveal a structure–emission relationship, demonstrating that the colour emission correlates with the conformations adopted by the molecules in the solid state, which influence the type of stacking. Full article

(This article belongs to the Section Materials Chemistry)

17 pages, 1243 KiB

Open AccessArticle

Synthesis and Characterization of New Chiral Smectic Four-Ring Esters

by Magdalena Urbańska, Mateusz Gratzke and Michał Czerwiński

Molecules 2024, 29(13), 3134; https://doi.org/10.3390/molecules29133134 - 1 Jul 2024

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Abstract

Orthoconic antiferroelectric liquid crystals (OAFLCs) represent unique self-organized materials with significant potential for applications in photonic devices due to their sub-microsecond switching times and high optical contrast in electro-optical effects. However, almost all known OALFCs suffer from low chemical stability and short helical [...] Read more.

Orthoconic antiferroelectric liquid crystals (OAFLCs) represent unique self-organized materials with significant potential for applications in photonic devices due to their sub-microsecond switching times and high optical contrast in electro-optical effects. However, almost all known OALFCs suffer from low chemical stability and short helical pitch values. This paper presents the synthesis and study results of two chiral AFLCs, featuring a four-ring structure in the rigid core and high chemical stability. The mesomorphic properties of these compounds were investigated using polarizing optical microscopy and differential scanning calorimetry. Spectrometry and electro-optical studies were employed to estimate the helical pitch, tilt angle, and spontaneous polarization of the synthesized compounds and the prepared mixtures. All studied compounds exhibit enantiotropic chiral smectic mesophases including the SmA*, the SmC*, and a very broad temperature range of the SmC_A* phase. Do** top-modern antiferroelectric mixture with synthesized compounds offers benefits such as increased helical pitch and tilt angle values without significantly influencing spontaneous polarization. This allows the prepared mixture to be regarded as an OAFLC with high optical contrast, characterized by an almost perfect dark state. These valuable physicochemical and optical properties suggest significant potential of studied materials for practical applications. Full article

(This article belongs to the Special Issue Liquid Crystals II)

15 pages, 3992 KiB

Open AccessArticle

Analysis of Antioxidant Compounds in Vitex negundo Leaves Using Offline 2D-LC-ECD and LC-MS/MS

by Qimei Wu, **fen Zheng, Yan Yu, Zhirong Li, Ying Li, Chengfeng Hu, Ya** Zhou and Rongxiang Chen

Molecules 2024, 29(13), 3133; https://doi.org/10.3390/molecules29133133 - 1 Jul 2024

Viewed by 177

Abstract

Vitex negundo has strong antioxidant activity, but its primary antioxidant components are not clear. In this study, the antioxidant components were screened by offline two-dimensional liquid chromatography coupled with electrochemical detection (2D-LC-ECD) and subsequently assessed using liquid chromatography-tandem mass spectrometry (LC-MS/MS) identification, radical [...] Read more.

Vitex negundo has strong antioxidant activity, but its primary antioxidant components are not clear. In this study, the antioxidant components were screened by offline two-dimensional liquid chromatography coupled with electrochemical detection (2D-LC-ECD) and subsequently assessed using liquid chromatography-tandem mass spectrometry (LC-MS/MS) identification, radical scavenging capacity, and molecular docking. Various fractions were isolated from Vitex negundo leaves, and 39 antioxidant components were screened and identified. All of the fractions containing the antioxidant components exhibited certain antioxidant activity. Correlation analysis revealed a strong correlation between the response of LC-ECD and the in vitro antioxidant activity of the fractions. Molecular docking demonstrated that components with high response to LC-ECD exhibited robust interaction with antioxidant-related target proteins. The main antioxidant components of Vitex negundo leaves were isoorientin, chlorogenic acid, agnuside, cynaroside, and scutellarin. The 2D-LC-ECD combined with LC-MS/MS was rapid and effective in screening the antioxidant components in Vitex negundo leaves and could also provide technical support for the discovery of antioxidant components with different polarities and contents in other medicinal and edible plants. Full article

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15 pages, 5076 KiB

Open AccessArticle

Identification and Removal of Pollen Spectral Interference in the Classification of Hazardous Substances Based on Excitation Emission Matrix Fluorescence Spectroscopy

by Pengjie Zhang, Bin Du, Jiwei Xu, Jiang Wang, Zhiwei Liu, Bing Liu, Fanhua Meng and Zhaoyang Tong

Molecules 2024, 29(13), 3132; https://doi.org/10.3390/molecules29133132 - 1 Jul 2024

Viewed by 171

Abstract

Sensitively detecting hazardous and suspected bioaerosols is crucial for safeguarding public health. The potential impact of pollen on identifying bacterial species through fluorescence spectra should not be overlooked. Before the analysis, the spectrum underwent preprocessing steps, including normalization, multivariate scattering correction, and Savitzky–Golay [...] Read more.

Sensitively detecting hazardous and suspected bioaerosols is crucial for safeguarding public health. The potential impact of pollen on identifying bacterial species through fluorescence spectra should not be overlooked. Before the analysis, the spectrum underwent preprocessing steps, including normalization, multivariate scattering correction, and Savitzky–Golay smoothing. Additionally, the spectrum was transformed using difference, standard normal variable, and fast Fourier transform techniques. A random forest algorithm was employed for the classification and identification of 31 different types of samples. The fast Fourier transform improved the classification accuracy of the sample excitation–emission matrix fluorescence spectrum data by 9.2%, resulting in an accuracy of 89.24%. The harmful substances, including Staphylococcus aureus, ricin, beta-bungarotoxin, and Staphylococcal enterotoxin B, were clearly distinguished. The spectral data transformation and classification algorithm effectively eliminated the interference of pollen on other components. Furthermore, a classification and recognition model based on spectral feature transformation was established, demonstrating excellent application potential in detecting hazardous substances and protecting public health. This study provided a solid foundation for the application of rapid detection methods for harmful bioaerosols. Full article

(This article belongs to the Special Issue Machine Learning in Green Chemistry)

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28 pages, 3697 KiB

Open AccessReview

Achieving Endo/Lysosomal Escape Using Smart Nanosystems for Efficient Cellular Delivery

by Nimeet Desai, Dhwani Rana, Sagar Salave, Derajram Benival, Dignesh Khunt and Bhupendra G. Prajapati

Molecules 2024, 29(13), 3131; https://doi.org/10.3390/molecules29133131 - 1 Jul 2024

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Abstract

The delivery of therapeutic agents faces significant hurdles posed by the endo-lysosomal pathway, a bottleneck that hampers clinical effectiveness. This comprehensive review addresses the urgent need to enhance cellular delivery mechanisms to overcome these obstacles. It focuses on the potential of smart nanomaterials, [...] Read more.

The delivery of therapeutic agents faces significant hurdles posed by the endo-lysosomal pathway, a bottleneck that hampers clinical effectiveness. This comprehensive review addresses the urgent need to enhance cellular delivery mechanisms to overcome these obstacles. It focuses on the potential of smart nanomaterials, delving into their unique characteristics and mechanisms in detail. Special attention is given to their ability to strategically evade endosomal entrapment, thereby enhancing therapeutic efficacy. The manuscript thoroughly examines assays crucial for understanding endosomal escape and cellular uptake dynamics. By analyzing various assessment methods, we offer nuanced insights into these investigative approaches’ multifaceted aspects. We meticulously analyze the use of smart nanocarriers, exploring diverse mechanisms such as pore formation, proton sponge effects, membrane destabilization, photochemical disruption, and the strategic use of endosomal escape agents. Each mechanism’s effectiveness and potential application in mitigating endosomal entrapment are scrutinized. This paper provides a critical overview of the current landscape, emphasizing the need for advanced delivery systems to navigate the complexities of cellular uptake. Importantly, it underscores the transformative role of smart nanomaterials in revolutionizing cellular delivery strategies, leading to a paradigm shift towards improved therapeutic outcomes. Full article

(This article belongs to the Special Issue New Nanomaterials for Diagnostic and Drug Delivery)

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18 pages, 1322 KiB

Open AccessReview

Zinc Toxicity: Understanding the Limits

by Hannah Schoofs, Joyce Schmit and Lothar Rink

Molecules 2024, 29(13), 3130; https://doi.org/10.3390/molecules29133130 - 1 Jul 2024

Viewed by 144

Abstract

Zinc, a vital trace element, holds significant importance in numerous physiological processes within the body. It participates in over 300 enzymatic reactions, metabolic functions, regulation of gene expression, apoptosis and immune modulation, thereby demonstrating its essential role in maintaining overall health and well-being. [...] Read more.

Zinc, a vital trace element, holds significant importance in numerous physiological processes within the body. It participates in over 300 enzymatic reactions, metabolic functions, regulation of gene expression, apoptosis and immune modulation, thereby demonstrating its essential role in maintaining overall health and well-being. While zinc deficiency is associated with significant health risks, an excess of this trace element can also lead to harmful effects. According to the World Health Organization (WHO), 6.7 to 15 mg per day are referred to be the dietary reference value. An excess of the recommended daily intake may result in symptoms such as anemia, neutropenia and zinc-induced copper deficiency. The European Food Safety Authority (EFSA) defines the tolerable upper intake level (UL) as 25 mg per day, whereas the Food and Drug Administration (FDA) allows 40 mg per day. This review will summarize the current knowledge regarding the calculation of UL and other health risks associated with zinc. For example, zinc intake is not limited to oral consumption; other routes, such as inhalation or topical application, may also pose risks of zinc intoxication. Full article

(This article belongs to the Special Issue Featured Review Papers in Bioorganic Chemistry 2024)

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21 pages, 3751 KiB

Open AccessArticle

The Discovery of Highly Efficient and Promising ABA Receptor Antagonists for Agricultural Applications Based on APAn Modification

by **aobin Li, **anjun Tang, Mian Wang, Xueqin Zhang, Yanjun Xu, Yiyi Li, Jiaqi Li and Zhaohai Qin

Molecules 2024, 29(13), 3129; https://doi.org/10.3390/molecules29133129 - 1 Jul 2024

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Abstract

Abscisic acid (ABA) is one of the many naturally occurring phytohormones widely found in plants. This study focused on refining APAn, a series of previously developed agonism/antagonism switching probes. Twelve novel APAn analogues were synthesized by introducing varied branched or oxygen-containing chains at [...] Read more.

Abscisic acid (ABA) is one of the many naturally occurring phytohormones widely found in plants. This study focused on refining APAn, a series of previously developed agonism/antagonism switching probes. Twelve novel APAn analogues were synthesized by introducing varied branched or oxygen-containing chains at the C-6′ position, and these were screened. Through germination assays conducted on A. thaliana, colza, and rice seeds, as well as investigations into stomatal movement, several highly active ABA receptor antagonists were identified. Microscale thermophoresis (MST) assays, molecular docking, and molecular dynamics simulation showed that they had stronger receptor affinity than ABA, while PP2C phosphatase assays indicated that the C-6′-tail chain extending from the 3′ channel effectively prevented the ligand–receptor binary complex from binding to PP2C phosphatase, demonstrating strong antagonistic activity. These antagonists showed effective potential in promoting seed germination and stomatal opening of plants exposed to abiotic stress, particularly cold and salt stress, offering advantages for cultivating crops under adverse conditions. Moreover, their combined application with fluridone and gibberellic acid could provide more practical agricultural solutions, presenting new insights and tools for overcoming agricultural challenges. Full article

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16 pages, 4227 KiB

Open AccessArticle

The Effects of External Interfaces on Hydrophobic Interactions I: Smooth Surface

by Qiang Sun, Yan-Nan Chen and Yu-Zhen Liu

Molecules 2024, 29(13), 3128; https://doi.org/10.3390/molecules29133128 - 1 Jul 2024

Viewed by 138

Abstract

External interfaces, such as the air–water and solid–liquid interfaces, are ubiquitous in nature. Hydrophobic interactions are considered the fundamental driving force in many physical and chemical processes occurring in aqueous solutions. It is important to understand the effects of external interfaces on hydrophobic [...] Read more.

External interfaces, such as the air–water and solid–liquid interfaces, are ubiquitous in nature. Hydrophobic interactions are considered the fundamental driving force in many physical and chemical processes occurring in aqueous solutions. It is important to understand the effects of external interfaces on hydrophobic interactions. According to the structural studies on liquid water and the air–water interface, the external interface primarily affects the structure of the topmost water layer (interfacial water). Therefore, an external interface may affect hydrophobic interactions. The effects of interfaces on hydrophobicity are related not only to surface molecular polarity but also to the geometric characteristics of the external interface, such as shape and surface roughness. This study is devoted to understanding the effects of a smooth interface on hydrophobicity. Due to hydrophobic interactions, the solutes tend to accumulate at external interfaces to maximize the hydrogen bonding of water. Additionally, these can be demonstrated by the calculated potential mean forces (PMFs) using molecular dynamic (MD) simulations. Full article

(This article belongs to the Special Issue Advances in the Theoretical and Computational Chemistry)

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12 pages, 3101 KiB

Open AccessArticle

Construction of Ferric-Oxide-Doped Nickel–Iron Hydroxide Electrocatalysts by Magnetic-Field-Assisted Chemical Corrosion toward Boosted Oxygen Evolution Reaction

by Mengdie Xu, Ling Lei, Huilin Hu, Yana Chen, Xuchao Yang, Kaige Yu, Bingying Cao, **anzheng Zhang, Xueliang Jiang, Chu Yao and Huan Yang

Molecules 2024, 29(13), 3127; https://doi.org/10.3390/molecules29133127 - 1 Jul 2024

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Abstract

Transition-metal-based oxygen evolution reaction (OER) catalysts have attracted widespread attention due to their inexpensive prices, unique layered structures, and rich active sites. Currently, designing low-cost, sustainable, and simple synthesis methods is essential for the application of transition-metal-based catalysts. Here, magnetic field (MF)-assisted chemical [...] Read more.

Transition-metal-based oxygen evolution reaction (OER) catalysts have attracted widespread attention due to their inexpensive prices, unique layered structures, and rich active sites. Currently, designing low-cost, sustainable, and simple synthesis methods is essential for the application of transition-metal-based catalysts. Here, magnetic field (MF)-assisted chemical corrosion, as a novel technology, is adopted to construct superior OER electrocatalysts. The produced Ni(Fe)(OH)₂-Fe₂O₃ electrode exhibits an overpotential of 272 mV at a current density of 100 mA cm⁻², presenting a 64 mV reduction compared to the electrode without an MF. The experimental results indicate that an MF can induce the directional growth of Fe₂O₃ rods and reduce their accumulation. In addition, an external MF is beneficial for the lattice dislocation of the obtained catalysts, which can increase the surface free energy, thus reducing the activation energy and accelerating the electrochemical reaction kinetics. This work effectively combines a magnetic field with chemical corrosion and electrochemical energy, which offers a novel strategy for the large-scale development of environmentally friendly and superior electrocatalysts. Full article

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13 pages, 2502 KiB

Open AccessArticle

Cs-Doped WO₃ with Enhanced Conduction Band for Efficient Photocatalytic Oxygen Evolution Reaction Driven by Long-Wavelength Visible Light

by Dong Li, Siyu Tian, Qiuhua Qian, Caiyun Gao, Hongfang Shen and Fei Han

Molecules 2024, 29(13), 3126; https://doi.org/10.3390/molecules29133126 - 30 Jun 2024

Viewed by 265

Abstract

Cesium doped WO₃ (Cs-WO₃) photocatalyst with high and stable oxidation activity was successfully synthesized by a one-step hydrothermal method using Cs₂CO₃ as the doped metal ion source and tungstic acid (H₂WO₄) as the [...] Read more.

Cesium doped WO₃ (Cs-WO₃) photocatalyst with high and stable oxidation activity was successfully synthesized by a one-step hydrothermal method using Cs₂CO₃ as the doped metal ion source and tungstic acid (H₂WO₄) as the tungsten source. A series of analytical characterization tools and oxygen precipitation activity tests were used to compare the effects of different additions of Cs₂CO₃ on the crystal structure and microscopic morphologies. The UV–visible diffuse reflectance spectra (DRS) of Cs-doped material exhibited a significant red shift in the absorption edge with new shoulders appearing at 440–520 nm. The formation of an oxygen vacancy was confirmed in Cs-WO₃ by the EPR signal, which can effectively regulate the electronic structure of the catalyst surface and contribute to improving the activity of the oxygen evolution reaction (OER). The photocatalytic OER results showed that the Cs-WO₃-0.1 exhibited the optimal oxygen precipitation activity, reaching 58.28 µmol at 6 h, which was greater than six times higher than that of WO₃-0 (9.76 μmol). It can be attributed to the synergistic effect of the increase in the conduction band position of Cs-WO_3-0.1 (0.11 V) and oxygen vacancies compared to WO₃-0, which accelerate the electron conduction rate and slow down the rapid compounding of photogenerated electrons–holes, improving the water-catalytic oxygen precipitation activity of WO₃. Full article

(This article belongs to the Special Issue Chemical Research on Photosensitive Materials)

14 pages, 8025 KiB

Open AccessArticle

Identification of 3-((4-Hydroxyphenyl)amino)propanoic Acid Derivatives as Anticancer Candidates with Promising Antioxidant Properties

by Povilas Kavaliauskas, Birutė Grybaitė, Birute Sapijanskaite-Banevič, Kazimieras Anusevičius, Ilona Jonuškienė, Rima Stankevičienė, Rūta Petraitienė, Vidmantas Petraitis, Ramunė Grigalevičiūtė, Edita Meškinytė, Rolandas Stankevičius and Vytautas Mickevičius

Molecules 2024, 29(13), 3125; https://doi.org/10.3390/molecules29133125 - 30 Jun 2024

Viewed by 423

Abstract

Various cancer-associated morbidities remain a growing global health challenge, resulting in a significant burden on healthcare systems worldwide due to high mortality rates and a frequent lack of novel therapeutic options for advanced and localized disease. Reactive oxygen species (ROS) play an important [...] Read more.

Various cancer-associated morbidities remain a growing global health challenge, resulting in a significant burden on healthcare systems worldwide due to high mortality rates and a frequent lack of novel therapeutic options for advanced and localized disease. Reactive oxygen species (ROS) play an important role in cancer pathogenesis and response to chemotherapeutics; therefore, it is crucial to develop novel compounds with both antioxidant and anticancer activity. In this study, a series of previously reported 3-((4-hydroxyphenyl)amino)propanoic acid derivatives (compounds 1–36) were evaluated for their anticancer and antioxidant activities. Compounds 12, 20–22, and 29 were able to reduce A549 cell viability by 50% and suppress A549 cell migration in vitro. These compounds also showed favorable cytotoxicity properties towards noncancerous Vero cells. The most promising candidate, compound 20, exhibited potent antioxidant properties in the DPPH radical scavenging assay. These results demonstrate that 3-((4-hydroxyphenyl)amino)propanoic acid could be further explored as an attractive scaffold for the development of novel anticancer and antioxidant candidates. Full article

(This article belongs to the Special Issue Modern Trends in Bioactive Heterocyclic Chemistry)

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11 pages, 1622 KiB

Open AccessArticle

Chemical Transformations of Benzyl Alcohol Caused by Atomic Chlorine

by Dariusz S. Sarzyński and Irena Majerz

Molecules 2024, 29(13), 3124; https://doi.org/10.3390/molecules29133124 - 30 Jun 2024

Viewed by 217

Abstract

Atomic chlorine present in the polluted troposphere can form potentially carcinogenic compounds as a result of a reaction with a natural product. This paper examines the stability of benzyl alcohol—a natural product commonly found in cosmetics—in interaction with atomic chlorine, which is becoming [...] Read more.

Atomic chlorine present in the polluted troposphere can form potentially carcinogenic compounds as a result of a reaction with a natural product. This paper examines the stability of benzyl alcohol—a natural product commonly found in cosmetics—in interaction with atomic chlorine, which is becoming ever more present in the Earth’s atmosphere as a result of its pollution. Research shows that atomic chlorine generated in the gas phase easily penetrates the liquid phase of benzyl alcohol, resulting in the formation of hydrochloric acid. The resulting HCl initiates further transformations of benzyl alcohol. Our study presents the amounts of the reaction products. The quantitative analysis was made using the GC method, and all the products were identified using the GC-MS method. The products include dichloromethyl benzene, 2-chlorobenzyl alcohol, and 3-chlorobenzyl alcohol, which are harmful, but are formed in very small amounts. The harmful substance occurring in a much higher amount is benzyl chloride—that is a product of acidification of benzyl alcohol by HCl. Full article

(This article belongs to the Special Issue Analytical Techniques in Pharmaceutical and Biomedical Analysis II)

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15 pages, 1538 KiB

Open AccessArticle

Host-Guest Complexes of Flavanone and 4′-Chloroflavanone with Naturals and Modified Cyclodextrin: A Calorimetric and Spectroscopy Investigations

by Artur Stepniak, Marta Biernacka, Magdalena Malecka and Bartlomiej Palecz

Molecules 2024, 29(13), 3123; https://doi.org/10.3390/molecules29133123 - 30 Jun 2024

Viewed by 170

Abstract

The aim of the research was to investigate and compare the interaction between flavanones (flavanone, 4-chloro-flavanone) with potential anticancer activity and selected cyclodextrins. Measurements were made using calorimetric (ITC, DSC) and spectrophotometric (UV-Vis spectroscopy, FT-IR, ¹H NMR) methods. The increase in the [...] Read more.

The aim of the research was to investigate and compare the interaction between flavanones (flavanone, 4-chloro-flavanone) with potential anticancer activity and selected cyclodextrins. Measurements were made using calorimetric (ITC, DSC) and spectrophotometric (UV-Vis spectroscopy, FT-IR, ¹H NMR) methods. The increase in the solubility in aqueous medium caused by the complexation process was determined by the Higuchi-Connors method. As a result of the study, the stoichiometry and thermodynamics of the complexation reaction were determined. The formation of stable inclusion complexes at a 1:1 M ratio between flavanone and 4-chloroflavanone and the cyclodextrins selected for research was also confirmed. Full article

(This article belongs to the Special Issue Unlocking the Formulation Potential of Cyclodextrins and Their Derivatives—Volume II)

18 pages, 2255 KiB

Open AccessArticle

Anti-Inflammatory, Antidiabetic, and Antioxidant Properties of Extracts Prepared from Pinot Noir Grape Marc, Free and Incorporated in Porous Silica-Based Supports

by Mihaela Deaconu, Anil Abduraman, Ana-Maria Brezoiu, Nada K. Sedky, Simona Ioniță, Cristian Matei, Laila Ziko and Daniela Berger

Molecules 2024, 29(13), 3122; https://doi.org/10.3390/molecules29133122 - 30 Jun 2024

Viewed by 374

Abstract

This study presents properties of hydroethanolic extracts prepared from Pinot Noir (PN) grape pomace through conventional, ultrasound-assisted or solvothermal extraction. The components of the extracts were identified by HPLC. The total content of polyphenols, flavonoids, anthocyanins, and condensed tannins, as well as antioxidant [...] Read more.

This study presents properties of hydroethanolic extracts prepared from Pinot Noir (PN) grape pomace through conventional, ultrasound-assisted or solvothermal extraction. The components of the extracts were identified by HPLC. The total content of polyphenols, flavonoids, anthocyanins, and condensed tannins, as well as antioxidant activity and α-glucosidase inhibitory activity of extracts were evaluated using UV-vis spectroscopy. All extracts were rich in phenolic compounds, proving a good radical scavenging activity. The extract obtained by conventional extraction at 80 °C showed the best α-glucosidase inhibitory activity close to that of (-)-epigallocatechin gallate. To improve the chemical stability of polyphenols, the chosen extract was incorporated in porous silica-based supports: amine functionalized silica (MCM-NH₂), fucoidan-coated amine functionalized silica (MCM-NH₂-Fuc), MCM-41, and diatomite. The PN extract exhibited moderate activity against Gram-positive S. aureus (MIC = 156.25 μg/mL) better than against Gram-negative E. coli (MIC = 312.5 μg/mL). The biocompatibility of PN extract, free and incorporated in MCM-NH₂ and MCM-NH₂-Fuc, was assessed on RAW 264.7 mouse macrophage cells, and the samples showcased a good cytocompatibility at 10 µg/mL concentration. At this concentration, PN and PN@MCM-NH₂-Fuc reduced the inflammation by inhibiting NO production. The anti-inflammatory potential against COX and LOX enzymes of selected samples was evaluated and compared with that of Indomethacin and Zileuton, respectively. The best anti-inflammatory activity was observed when PN extract was loaded on MCM-NH₂-Fuc support. Full article

(This article belongs to the Special Issue Mesoporous Silica and Related Nanomaterials: Synthesis, Characterization and Applications in Drug Delivery Systems and Green Chemistry)

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25 pages, 6698 KiB

Open AccessReview

Agonists and Inhibitors of the cGAS-STING Pathway

by **aoxuan Yu, Linxiang Cai, **gyue Yao, Cenming Li and **aoyong Wang

Molecules 2024, 29(13), 3121; https://doi.org/10.3390/molecules29133121 - 30 Jun 2024

Viewed by 361

Abstract

The cyclic GMP-AMP synthase (cGAS)-stimulator of interferon genes (STING) pathway is pivotal in immunotherapy. Several agonists and inhibitors of the cGAS-STING pathway have been developed and evaluated for the treatment of various diseases. The agonists aim to activate STING, with cyclic dinucleotides (CDNs) [...] Read more.

The cyclic GMP-AMP synthase (cGAS)-stimulator of interferon genes (STING) pathway is pivotal in immunotherapy. Several agonists and inhibitors of the cGAS-STING pathway have been developed and evaluated for the treatment of various diseases. The agonists aim to activate STING, with cyclic dinucleotides (CDNs) being the most common, while the inhibitors aim to block the enzymatic activity or DNA binding ability of cGAS. Meanwhile, non-CDN compounds and cGAS agonists are also gaining attention. The omnipresence of the cGAS-STING pathway in vivo indicates that its overactivation could lead to undesired inflammatory responses and autoimmune diseases, which underscores the necessity of develo** both agonists and inhibitors of the cGAS-STING pathway. This review describes the molecular traits and roles of the cGAS-STING pathway and summarizes the development of cGAS-STING agonists and inhibitors. The information is supposed to be conducive to the design of novel drugs for targeting the cGAS-STING pathway. Full article

(This article belongs to the Special Issue Chemical Biology in Asia)

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15 pages, 1684 KiB

Open AccessPerspective

Insights into the Versatility of Using Atomic Absorption Spectrometry in Antibacterial Research

by David Krüger, James T. P. Matshwele, Muhammad Dauda Mukhtar and Daniel Baecker

Molecules 2024, 29(13), 3120; https://doi.org/10.3390/molecules29133120 - 30 Jun 2024

Viewed by 372

Abstract

The ongoing development of bacterial resistance to antibiotics is a global challenge. Research in that field is thus necessary. Analytical techniques are required for such a purpose. From this perspective, the focus was on atomic absorption spectrometry (AAS). Although it is old, AAS [...] Read more.

The ongoing development of bacterial resistance to antibiotics is a global challenge. Research in that field is thus necessary. Analytical techniques are required for such a purpose. From this perspective, the focus was on atomic absorption spectrometry (AAS). Although it is old, AAS often offers unexpected potential. Of course, this should be exploited. The aim was therefore to demonstrate the versatility of the technique in antibacterial research. This is illustrated by various examples of its practical application. AAS can be used, for example, to confirm the identity of antibacterial compounds, for purity controls, or to quantify the antibiotics in pharmaceutical preparations. The latter allowed analysis without laborious sample preparation and without interference from other excipients. In addition, AAS can help elucidate the mode of action or resistance mechanisms. In this context, quantifying the accumulation of the antibiotic drug in the cell of (resistant) bacteria appears to play an important role. The general application of AAS is not limited to metal-containing drugs, but also enables the determination of some organic chemical antibiotics. Altogether, this perspective presents a range of applications for AAS in antibacterial research, intending to raise awareness of the method and may thus contribute to the fight against resistance. Full article

(This article belongs to the Special Issue Application of Spectroscopy for Drugs)

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15 pages, 2842 KiB

Open AccessArticle

Polycyclic Aromatic Hydrocarbons (PAHs) in Grilled Marshmallows

by Maciej Maciejczyk, Beata Janoszka, Magdalena Szumska, Beata Pastuszka, Sławomir Waligóra, Aleksandra Damasiewicz-Bodzek, Agnieszka Nowak and Krystyna Tyrpień-Golder

Molecules 2024, 29(13), 3119; https://doi.org/10.3390/molecules29133119 - 30 Jun 2024

Viewed by 169

Abstract

The aim of this study was to assess potential health risks among children and adolescents consuming various grilled marshmallows using a survey and to determine polycyclic aromatic hydrocarbons (PAHs) in these food products. PAH analysis in grilled marshmallows included a dilution stage with [...] Read more.

The aim of this study was to assess potential health risks among children and adolescents consuming various grilled marshmallows using a survey and to determine polycyclic aromatic hydrocarbons (PAHs) in these food products. PAH analysis in grilled marshmallows included a dilution stage with deionized water and liquid–liquid extraction with cyclohexane and solid-phase extraction (SPE). PAH fractions were initially analyzed via high-performance thin-layer chromatography, and PAH concentrations were determined via gas chromatography with a tandem mass detector using the selective reaction monitoring (SRM) mode. This study on the consumption of grilled marshmallows was conducted among approximately 300 children and adolescents. The preliminary results indicated that “raw” marshmallows did not contain PAHs. However, the obtained data suggested the exposure of young people to carcinogenic PAHs from grilled marshmallows (63.5% of them consumed marshmallows). Carcinogenic benzo(a)pyrene (BaP) was determined in all samples. The profile of PAH concentrations in the extracts isolated from various grilled types of marshmallows was similar (r² > 0.8000), regardless of the grilling method. Compared to the white sugar confection, higher concentrations of PAHs were determined in multicolored marshmallows. The lack of social awareness about exposure to carcinogenic substances is alarming. Full article

(This article belongs to the Collection Advances in Food Chemistry)

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15 pages, 3174 KiB

Open AccessArticle

Synergistic Catalytic Effects on Nitrogen Transformation during Biomass Pyrolysis: A Focus on Proline as a Model Compound

by Shan Cheng, Kehui Yao, Hong Tian, Ting Yang and Lianghui Chen

Molecules 2024, 29(13), 3118; https://doi.org/10.3390/molecules29133118 - 30 Jun 2024

Viewed by 164

Abstract

To investigate the control mechanisms of NOx precursors and the synergistic effects of composite catalysts during proline pyrolysis, a systematic series of experiments was conducted utilizing composite catalysts with varying Fe-Ca ratios. Product distribution analysis was employed to elucidate the catalysts’ mechanisms in [...] Read more.

To investigate the control mechanisms of NOx precursors and the synergistic effects of composite catalysts during proline pyrolysis, a systematic series of experiments was conducted utilizing composite catalysts with varying Fe-Ca ratios. Product distribution analysis was employed to elucidate the catalysts’ mechanisms in reducing NOx precursor emissions. The synergistic interactions between Fe and Ca were quantitatively assessed through comparative theoretical and experimental release calculations. The results indicate that an increase in the Fe content in the catalyst led to a rise in amine concentrations from 0.9% to 2.95%, implying that Fe facilitates the generation of amine-N through ring-opening and substitution reactions. When the Fe to Ca ratio was balanced at 1:1, nitrogen predominantly participated in the formation of purines via cyclization and substitution reactions. Additionally, all composite catalysts exhibited a suppressive effect on the release of NOx precursors, attributed to their significant enhancement of solid product retention. Fe-Ca composite catalyst synergistically inhibits the release of gaseous nitrogen. Notably, the strongest synergistic effect was observed with a 1:3 Fe to Ca ratio, which reduced the release of NH₃ by 38.7% and HCN by 53.6% during proline pyrolysis. This study offers valuable insights into the control of NOx precursors and the optimization of nitrogen-rich biomass pyrolysis processes. Full article

(This article belongs to the Special Issue Novel Catalytic Materials and Underlying Reaction Mechanisms for Air Purification and CO₂ Conversion)

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17 pages, 4788 KiB

Open AccessReview

Antibiotic Alternatives: Multifunctional Ultra-Small Metal Nanoclusters for Bacterial Infectious Therapy Application

by Yuxian Wang, Meng Gu, Jiangyang Cheng, Yusong Wan, Liying Zhu, Zhen Gao and Ling Jiang

Molecules 2024, 29(13), 3117; https://doi.org/10.3390/molecules29133117 - 30 Jun 2024

Viewed by 347

Abstract

The prevalence of major bacterial infections has emerged as a significant menace to human health and life. Conventional treatment methods primarily rely on antibiotic therapy, but the overuse of these drugs has led to a decline in their efficacy. Moreover, bacteria have developed [...] Read more.

The prevalence of major bacterial infections has emerged as a significant menace to human health and life. Conventional treatment methods primarily rely on antibiotic therapy, but the overuse of these drugs has led to a decline in their efficacy. Moreover, bacteria have developed resistance towards antibiotics, giving rise to the emergence of superbugs. Consequently, there is an urgent need for novel antibacterial agents or alternative strategies to combat bacterial infections. Nanoantibiotics encompass a class of nano-antibacterial materials that possess inherent antimicrobial activity or can serve as carriers to enhance drug delivery efficiency and safety. In recent years, metal nanoclusters (M NCs) have gained prominence in the field of nanoantibiotics due to their ultra-small size (less than 3 nm) and distinctive electronic and optical properties, as well as their biosafety features. In this review, we discuss the recent progress of M NCs as a new generation of antibacterial agents. First, the main synthesis methods and characteristics of M NCs are presented. Then, we focus on reviewing various strategies for detecting and treating pathogenic bacterial infections using M NCs, summarizing the antibacterial effects of these nanoantibiotics on wound infections, biofilms, and oral infections. Finally, we propose a perspective on the remaining challenges and future developments of M NCs for bacterial infectious therapy. Full article

(This article belongs to the Special Issue Advances in Nanomaterials for Biomedical Applications)

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13 pages, 8182 KiB

Open AccessArticle

Flexible Asymmetric Supercapacitors Constructed by Reduced Graphene Oxide/MoO₃ and MnO₂ Electrochemically Deposited on Carbon Cloth

by Sha Li and Zhiying Li

Molecules 2024, 29(13), 3116; https://doi.org/10.3390/molecules29133116 - 30 Jun 2024

Viewed by 242

Abstract

A flexible asymmetric supercapacitor (ASC) is successfully developed by using the composite of MoO₃ and graphene oxide (GO) electrochemically deposited on carbon cloth (CC) (MoO₃/rGO/CC) as the cathode, the MnO₂ deposited on CC (MnO₂/CC) as the anode, [...] Read more.

A flexible asymmetric supercapacitor (ASC) is successfully developed by using the composite of MoO₃ and graphene oxide (GO) electrochemically deposited on carbon cloth (CC) (MoO₃/rGO/CC) as the cathode, the MnO₂ deposited on CC (MnO₂/CC) as the anode, and Na₂SO₄/polyvinyl alcohol (PVA) as the gel electrolyte. The results show that the introduction of the GO layer can remarkably increase the specific capacitance of MoO₃ from 282.7 F g⁻¹ to 341.0 F g⁻¹. Furthermore, the combination of such good electrode materials and a neutral gel electrolyte renders the fabrication of high-performance ASC with a large operating potential difference of 1.6 V in a 0.5 mol L⁻¹ Na₂SO₄ solution of water. Furthermore, the ASCs exhibit excellent cycle ability and the capacitance can maintain 87% of its initial value after 6000 cycles. The fact that a light-emitting diode can be lit up by the ASCs indicates the device’s potential applications as an energy storage device. The encouraging results demonstrate a promising application of the composite of MoO₃ and GO in energy storage devices. Full article

(This article belongs to the Section Electrochemistry)

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10 pages, 2172 KiB

Open AccessArticle

Hematene Nanoplatelets with Enhanced Visible Light Absorption; the Role of Aromatic Molecules

by Georgios Alpochoritis, Argiris Kolokithas Ntoukas and Vasilios I. Georgakilas

Molecules 2024, 29(13), 3115; https://doi.org/10.3390/molecules29133115 - 29 Jun 2024

Viewed by 243

Abstract

Hematite has been considered an important candidate for the development of an efficient photoelectrocatalytic water-splitting system. One of the most serious obstacles that limits the efficiency of hematite is low absorption capacity in visible light. Herein, we report the production of hematene nanoplatelets [...] Read more.

Hematite has been considered an important candidate for the development of an efficient photoelectrocatalytic water-splitting system. One of the most serious obstacles that limits the efficiency of hematite is low absorption capacity in visible light. Herein, we report the production of hematene nanoplatelets from hematite ore with yields of up to 60%, using a low-cost, sustainable method that is based on the ultrasonic treatment of hematite ore in a water solution of a series of organic aromatic compounds. We show that the chemisorption of molecules with increased aromaticity on the surface of hematene resulted in the significant improvement of its visible light absorptivity, with an increase of up to 200%. As a result, using a water solution of terephthalaldehyde as a liquid medium, hematite ore was exfoliated to hematene nanoplatelets with a yield of 40% and remarkable stability in water. Due to this, hematene was easily drop-casted on glass forming homogenous thin films with strong absorptivity in the visible region. Full article

(This article belongs to the Section Materials Chemistry)

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25 pages, 6202 KiB

Open AccessArticle

Identification of Novel Isatin Derivative Bearing a Nitrofuran Moiety as Potent Multi-Isoform Aldehyde Dehydrogenase Inhibitor

by Krishne Gowda, Asif Raza, Venugopal Vangala, Nazir Ahmad Lone, Jyh Ming Lin, Jaikee Kumar Singh, Sandeep Kumar Srivastava, Todd D. Schell, Gavin P. Robertson, Shantu Amin and Arun K. Sharma

Molecules 2024, 29(13), 3114; https://doi.org/10.3390/molecules29133114 - 29 Jun 2024

Viewed by 356

Abstract

Aldehyde dehydrogenases (ALDHs) are a family of enzymes that aid in detoxification and are overexpressed in several different malignancies. There is a correlation between increased expression of ALDH and a poor prognosis, stemness, and resistance to several drugs. Several ALDH inhibitors have been [...] Read more.

Aldehyde dehydrogenases (ALDHs) are a family of enzymes that aid in detoxification and are overexpressed in several different malignancies. There is a correlation between increased expression of ALDH and a poor prognosis, stemness, and resistance to several drugs. Several ALDH inhibitors have been generated due to the crucial role that ALDH plays in cancer stem cells. All of these inhibitors, however, are either ineffective, very toxic, or have yet to be subjected to rigorous testing on their effectiveness. Although various drug-like compounds targeting ALDH have been reported in the literature, none have made it to routine use in the oncology clinic. As a result, new potent, non-toxic, bioavailable, and therapeutically effective ALDH inhibitors are still needed. In this study, we designed and synthesized potent multi-ALDH isoform inhibitors based on the isatin and indazole pharmacophore. Molecular docking studies and enzymatic tests revealed that among all of the synthesized analogs, compound 3 is the most potent inhibitor of ALDH1A1, ALDH3A1, and ALDH1A3, exhibiting 51.32%, 51.87%, and 36.65% inhibition, respectively. The ALDEFLUOR assay further revealed that compound 3 acts as an ALDH broad spectrum inhibitor at 500 nM. Compound 3 was also the most cytotoxic to cancer cells, with an IC₅₀ in the range of 2.1 to 3.8 µM for ovarian, colon, and pancreatic cancer cells, compared to normal and embryonic kidney cells (IC₅₀ 7.1 to 8.7 µM). Mechanistically, compound 3 increased ROS activity due to potent multi-ALDH isoform inhibition, which increased apoptosis. Taken together, this study identified a potent multi-isoform ALDH inhibitor that could be further developed as a cancer therapeutic. Full article

(This article belongs to the Section Medicinal Chemistry)

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24 pages, 13119 KiB

Open AccessArticle

Evaluation of the Effectiveness of Innovative Sorbents in Restoring Enzymatic Activity of Soil Contaminated with Bisphenol A (BPA)

by Magdalena Zaborowska, Jadwiga Wyszkowska, Agata Borowik and Jan Kucharski

Molecules 2024, 29(13), 3113; https://doi.org/10.3390/molecules29133113 - 29 Jun 2024

Viewed by 261

Abstract

As part of the multifaceted strategies developed to shape the common environmental policy, considerable attention is now being paid to assessing the degree of environmental degradation in soil under xenobiotic pressure. Bisphenol A (BPA) has only been marginally investigated in this ecosystem context. [...] Read more.

As part of the multifaceted strategies developed to shape the common environmental policy, considerable attention is now being paid to assessing the degree of environmental degradation in soil under xenobiotic pressure. Bisphenol A (BPA) has only been marginally investigated in this ecosystem context. Therefore, research was carried out to determine the biochemical properties of soils contaminated with BPA at two levels of contamination: 500 mg and 1000 mg BPA kg⁻¹ d.m. of soil. Reliable biochemical indicators of soil changes, whose activity was determined in the pot experiment conducted, were used: dehydrogenases, catalase, urease, acid phosphatase, alkaline phosphatase, arylsulfatase, and β-glucosidase. Using the definition of soil health as the ability to promote plant growth, the influence of BPA on the growth and development of Zea mays, a plant used for energy production, was also tested. As well as the biomass of aerial parts and roots, the leaf greenness index (SPAD) of Zea mays was also assessed. A key aspect of the research was to identify those of the six remediating substances—molecular sieve, zeolite, sepiolite, starch, grass compost, and fermented bark—whose use could become common practice in both environmental protection and agriculture. Exposure to BPA revealed the highest sensitivity of dehydrogenases, urease, and acid phosphatase and the lowest sensitivity of alkaline phosphatase and catalase to this phenolic compound. The enzyme response generated a reduction in the biochemical fertility index (BA₂₁) of 64% (500 mg BPA) and 70% (1000 mg BPA kg⁻¹ d.m. of soil). The toxicity of BPA led to a drastic reduction in root biomass and consequently in the aerial parts of Zea mays. Compost and molecular sieve proved to be the most effective in mitigating the negative effect of the xenobiotic on the parameters discussed. The results obtained are the first research step in the search for further substances with bioremediation potential against both soil and plants under BPA pressure. Full article

(This article belongs to the Special Issue Efficient Chemical Technologies and Adsorbents for Environmental Pollution Removal and Wastes Recycling II)

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9 pages, 729 KiB

Open AccessCommunication

PhI(OAc)₂-Promoted 1,2-Transfer Reaction between 1,1-Disubstituted Allylic Alcohols and Thiophenols

by Guozhe Guo, Wenduo Li, **g**g Zheng, A** Liu, Qi Zhang and Yatao Wang

Molecules 2024, 29(13), 3112; https://doi.org/10.3390/molecules29133112 - 29 Jun 2024

Viewed by 198

Abstract

The PhI(OAc)₂-promoted 1,2-transfer reaction between allylic alcohols and thiophenols, conducted in an argon atmosphere, has proven to be effective in producing β-carbonyl sulfides from 1,1-disubstituted allylic alcohols in high yields. This method offers a fast and efficient way to synthesize β-carbonyl [...] Read more.

The PhI(OAc)₂-promoted 1,2-transfer reaction between allylic alcohols and thiophenols, conducted in an argon atmosphere, has proven to be effective in producing β-carbonyl sulfides from 1,1-disubstituted allylic alcohols in high yields. This method offers a fast and efficient way to synthesize β-carbonyl sulfides, which are valuable intermediates in organic synthesis. This discussion focuses on the effects of the oxidizer, temperature, and solvent on the reaction. A proposed tentative mechanism for this reaction is also discussed. Full article

(This article belongs to the Special Issue Organic Synthesis and Application of Bioactive Molecules)

21 pages, 4324 KiB

Open AccessArticle

Chitosan–Surfactant Composite Nanocoatings on Glass and Zinc Surfaces Prepared from Aqueous Solutions

by Péter Márton, Liza Áder, Dávid Miklós Kemény, Adél Rácz, Dorina Kovács, Norbert Nagy, Gabriella Stefánia Szabó and Zoltán Hórvölgyi

Molecules 2024, 29(13), 3111; https://doi.org/10.3390/molecules29133111 - 29 Jun 2024

Viewed by 173

Abstract

Hydrophobic coatings from chitosan–surfactant composites (ca. 400 nm thick by UV-Vis spectroscopy) for possible corrosion protection were developed on glass and zinc substrates. The surfactants (sodium dodecyl sulfate, SDS or sodium dodecylbenzenesulfonate, and SDBS) were added to the chitosan by two methods: mixing [...] Read more.

Hydrophobic coatings from chitosan–surfactant composites (ca. 400 nm thick by UV-Vis spectroscopy) for possible corrosion protection were developed on glass and zinc substrates. The surfactants (sodium dodecyl sulfate, SDS or sodium dodecylbenzenesulfonate, and SDBS) were added to the chitosan by two methods: mixing the surfactants with the aqueous chitosan solutions before film deposition or impregnating the deposited chitosan films with surfactants from their aqueous solutions. For the mixed coatings, it was found that the lower surface tension of solutions (40–45 mN/m) corresponded to more hydrophobic (80–90°) coatings in every case. The hydrophobicity of the impregnated coatings was especially significant (88° for SDS and 100° for SDBS). Atomic force microscopy studies revealed a slight increase in roughness (max 1.005) for the most hydrophobic coatings. The accumulation of surfactants in the layer was only significant (0.8–1.0 sulfur atomic %) in the impregnated samples according to X-ray photoelectron spectroscopy. Polarization and electron impedance spectroscopy tests confirmed better barrier properties for these samples (40–50% pseudo-porosity instead of 94%). The degree of swelling in a water vapor atmosphere was significantly lower in the case of the impregnated coatings (ca. 25%) than that of the native ones (ca. 75%), measured by spectroscopic ellipsometry. Accordingly, good barrier layer properties require advantageous bulk properties in addition to surface hydrophobicity. Full article

(This article belongs to the Special Issue Chitosan, Chitosan Derivatives, Polysaccharides and Their Applications—2nd Edition)

33 pages, 1480 KiB

Open AccessReview

Physiological Mechanisms by Which the Functional Ingredients in Beer Impact Human Health

by Yawen Zeng, Hafiz Ghulam Muhu-Din Ahmed, **a Li, Li’e Yang, **aoying Pu, **aomeng Yang, Tao Yang and Jiazhen Yang

Molecules 2024, 29(13), 3110; https://doi.org/10.3390/molecules29133110 - 29 Jun 2024

Viewed by 204

Abstract

Nutritional therapy, for example through beer, is the best solution to human chronic diseases. In this article, we demonstrate the physiological mechanisms of the functional ingredients in beer with health-promoting effects, based on the PubMed, Google, CNKI, and ISI Web of Science databases, [...] Read more.

Nutritional therapy, for example through beer, is the best solution to human chronic diseases. In this article, we demonstrate the physiological mechanisms of the functional ingredients in beer with health-promoting effects, based on the PubMed, Google, CNKI, and ISI Web of Science databases, published from 1997 to 2024. Beer, a complex of barley malt and hops, is rich in functional ingredients. The health effects of beer against 26 chronic diseases are highly similar to those of barley due to the physiological mechanisms of polyphenols (phenolic acids, flavonoids), melatonin, minerals, bitter acids, vitamins, and peptides. Functional beer with low purine and high active ingredients made from pure barley malt, as well as an additional functional food, represents an important development direction, specifically, ginger beer, ginseng beer, and coix-lily beer, as consumed by our ancestors ca. 9000 years ago. Low-purine beer can be produced via enzymatic and biological degradation and adsorption of purines, as well as dandelion addition. Therefore, this review paper not only reveals the physiological mechanisms of beer in overcoming chronic human diseases, but also provides a scientific basis for the development of functional beer with health-promoting effects. Full article

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Molecules, Volume 29, Issue 13 (July-1 2024) – 192 articles

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