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Design, Synthesis and Biological Evaluation of Heterocyclic Compounds
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Design, Synthesis and Biological Evaluation of Heterocyclic Compounds

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Organic Chemistry".

Deadline for manuscript submissions: 31 August 2024 | Viewed by 3304

Special Issue Editor

Prof. Dr. Sotiris S. Nikolaropoulos

E-Mail Website
Guest Editor
Laboratory of Medicinal Chemistry, Department of Pharmacy, University of Patras, GR-26500 Patras, Greece
Interests: heterocycles; QSAR; synthesis of organic compounds; rational design; heterocyclic steroids; aromatic compounds; virtual screening

Special Issue Information

Dear Colleagues,

Heterocycles tend to become independently organized into a variety of functional scaffolds and to socialize with other partner molecules, forming small biomolecular complexes or large assemblies, in various intersections of biological pathways. Heterocycles’ architecture, rigidity and interaction determine the fate of a variety of biological events. Understanding the functional role of the heterocycles and their derivatives is strongly coupled to atomic-level insights into their structure and specificity.

The research activities of many groups encompass the study of the design, synthesis, structure analysis and biological profiles of heterocycles, both in vivo and in vitro.

Prof. Dr. Sotiris S. Nikolaropoulos
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at mdpi.longhoe.net by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • heterocycles
  • heterocyclic chemistry
  • biological profile
  • in silico design
  • natural products
  • pharmaceuticals
  • C–N/C–C bond formation

Published Papers (3 papers)

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Research

31 pages, 8543 KiB  
Article
N-Hydroxypiridinedione: A Privileged Heterocycle for Targeting the HBV RNase H
by Dimitrios Moianos, Maria Makri, Georgia-Myrto Prifti, Aristeidis Chiotellis, Alexandros Pappas, Molly E. Woodson, Razia Tajwar, John E. Tavis and Grigoris Zoidis
Molecules 2024, 29(12), 2942; https://doi.org/10.3390/molecules29122942 - 20 Jun 2024
Viewed by 749
Abstract
Hepatitis B virus (HBV) remains a global health threat. Ribonuclease H (RNase H), part of the virus polymerase protein, cleaves the pgRNA template during viral genome replication. Inhibition of RNase H activity prevents (+) DNA strand synthesis and results in the accumulation of [...] Read more.
Hepatitis B virus (HBV) remains a global health threat. Ribonuclease H (RNase H), part of the virus polymerase protein, cleaves the pgRNA template during viral genome replication. Inhibition of RNase H activity prevents (+) DNA strand synthesis and results in the accumulation of non-functional genomes, terminating the viral replication cycle. RNase H, though promising, remains an under-explored drug target against HBV. We previously reported the identification of a series of N-hydroxypyridinedione (HPD) imines that effectively inhibit the HBV RNase H. In our effort to further explore the HPD scaffold, we designed, synthesized, and evaluated 18 novel HPD oximes, as well as 4 structurally related minoxidil derivatives and 2 barbituric acid counterparts. The new analogs were docked on the RNase H active site and all proved able to coordinate the two Mg2+ ions in the catalytic site. All of the new HPDs effectively inhibited the viral replication in cell assays exhibiting EC50 values in the low μM range (1.1–7.7 μM) with low cytotoxicity, resulting in selectivity indexes (SI) of up to 92, one of the highest reported to date among HBV RNase H inhibitors. Our findings expand the structure–activity relationships on the HPD scaffold, facilitating the development of even more potent anti-HBV agents. Full article
(This article belongs to the Special Issue Design, Synthesis and Biological Evaluation of Heterocyclic Compounds)
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20 pages, 8390 KiB  
Article
Design, Synthesis and Evaluation of Antioxidant and NSAID Derivatives with Antioxidant, Anti-Inflammatory and Plasma Lipid Lowering Effects
by Panagiotis Theodosis-Nobelos, Gabriel Marc and Eleni A. Rekka
Molecules 2024, 29(5), 1016; https://doi.org/10.3390/molecules29051016 - 26 Feb 2024
Cited by 1 | Viewed by 798
Abstract
Amides containing methyl esters of γ-aminobutyric acid (GABA), L-proline and L-tyrosine, and esters containing 3-(pyridin-3-yl)propan-1-ol were synthesized by conjugation with 3,5-di-tert-butyl-4-hydroxybenzoic, an NSAID (tolfenamic acid), or 3-phenylacrylic (cinnamic, (E)-3-(3,4-dimethoxyphenyl)acrylic and caffeic) acids. The rationale for the conjugation of such [...] Read more.
Amides containing methyl esters of γ-aminobutyric acid (GABA), L-proline and L-tyrosine, and esters containing 3-(pyridin-3-yl)propan-1-ol were synthesized by conjugation with 3,5-di-tert-butyl-4-hydroxybenzoic, an NSAID (tolfenamic acid), or 3-phenylacrylic (cinnamic, (E)-3-(3,4-dimethoxyphenyl)acrylic and caffeic) acids. The rationale for the conjugation of such moieties was based on the design of structures with two or more molecular characteristics. The novel compounds were tested for their antioxidant, anti-inflammatory and hypolipidemic properties. Several compounds were potent antioxidants, comparable to the well-known antioxidant, Trolox. In addition, the radical scavenging activity of compound 6 reached levels that were slightly better than that of Trolox. All the tested compounds demonstrated remarkable activity in the reduction in carrageenan-induced rat paw edema, up to 59% (compound 2, a dual antioxidant and anti-inflammatory molecule, with almost 2.5-times higher activity in this experiment than the parent NSAID). Additionally, the compounds caused a significant decrease in the plasma lipidemic indices in Triton-induced hyperlipidemic rats. Compound 2 decreased total cholesterol by 75.1% and compound 3 decreased triglycerides by 79.3% at 150 μmol/kg (i.p.). The hypocholesterolemic effect of the compounds was comparable to that of simvastatin, a well-known hypocholesterolemic drug. Additionally, all compounds lowered blood triglycerides. The synthesized compounds with multiple activities, as designed, may be useful as potential candidates for conditions involving inflammation, lipidemic deregulation and oxygen toxicity. Full article
(This article belongs to the Special Issue Design, Synthesis and Biological Evaluation of Heterocyclic Compounds)
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16 pages, 2215 KiB  
Article
Synthesis and Biological Evaluation of 2-Substituted Quinazolin-4(3H)-Ones with Antiproliferative Activities
by Maria Karelou, Dionysis Kampasis, Amalia D. Kalampaliki, Leentje Persoons, Andreas Krämer, Dominique Schols, Stefan Knapp, Steven De Jonghe and Ioannis K. Kostakis
Molecules 2023, 28(23), 7912; https://doi.org/10.3390/molecules28237912 - 2 Dec 2023
Cited by 1 | Viewed by 1254
Abstract
Sixteen new 2-substituted quinazolines were synthesized using a straightforward methodology starting from 2-methoxybezoic acid or 3-methoxy-2-naphthoic acid. The anti-proliferative activity of the target compounds was evaluated against nine cancer cell lines. Additionally, all the compounds were screened for their potency and selectivity against [...] Read more.
Sixteen new 2-substituted quinazolines were synthesized using a straightforward methodology starting from 2-methoxybezoic acid or 3-methoxy-2-naphthoic acid. The anti-proliferative activity of the target compounds was evaluated against nine cancer cell lines. Additionally, all the compounds were screened for their potency and selectivity against a panel of 109 kinases and four bromodomains, using Differential Scanning Fluorimetry (DSF). Compound 17 bearing a 2-methoxyphenyl substitution along with a basic side chain displayed a remarkable profile against the majority of the tested cell lines. Full article
(This article belongs to the Special Issue Design, Synthesis and Biological Evaluation of Heterocyclic Compounds)
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