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Sci. Pharm.
Special Issues
Medicinal Chemistry. Aza-Heterocycles Motifs in Structure-Based Drug Design
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Medicinal Chemistry. Aza-Heterocycles Motifs in Structure-Based Drug Design

A special issue of Scientia Pharmaceutica (ISSN 2218-0532).

Deadline for manuscript submissions: closed (30 May 2018) | Viewed by 20769

Special Issue Editor

Prof. Dr. Roman B. Lesyk

E-Mail Website
Guest Editor
Head of Department of Pharmaceutical, Organic and Bioorganic Chemistry, Danylo Halytsky Lviv National Medical University, Lviv, Ukraine
Interests: medicinal chemistry; heterocyclic chemistry; organic synthesis; cancer biology; cancer cell line; pharmaceutical chemistry; anticancer compounds; apoptosis; QSAR
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The majority of innovative drugs and biologically-active small molecules belong to compounds bearing a heterocycle core. Currently, a large number of publications are devoted to azaheterocycles. Following the massive number of publications, the main goal of this Special Issue is summarizing and outlining new achievements in the field of azaheterocycles, including methods for obtaining and transforming them, especially regio- and stereoselectivity approaches and explorations of one-pot, tandem, and domino processes. On the other hand, aza-heterocycles (thiazolidinones, thiopyrano[2,3-d]thiazoles, imidazoles, pyrazolines, pyrimidines, triazinoquinazolines, oxa(thia)diazoles, etc.) are attractive and useful scaffolds in drug design, especially following a structure-based design approach.

Prof. Dr. Roman B. Lesyk
Guest Editor

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Keywords

  • Drug design and development
  • Aza-heterocycles
  • Synthesis
  • Biological activity
  • SAR
  • Multicomponent reactions
  • Structure-based design

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Published Papers (4 papers)

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Research

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10 pages, 3318 KiB  
Article
Anticancer Activity Evaluation of New Thieno[2,3-d]pyrimidin-4(3H)-ones and Thieno[3,2-d]pyrimidin-4(3H)-one Derivatives
by Olga Shyyka, Nazariy Pokhodylo, Nataliya Finiuk, Vasyl Matiychuk, Rostyslav Stoika and Mykola Obushak
Sci. Pharm. 2018, 86(3), 28; https://doi.org/10.3390/scipharm86030028 - 16 Jul 2018
Cited by 33 | Viewed by 5213
Abstract
Anticancer screening of several novel thienopyrimidines has been performed. The thienopyrimidine derivatives were synthesized from available starting materials according to the convenient synthetic procedures using a one-pot solvent-free reaction which gave a wide access to thienopyrimidine-derivative production. The synthesized compounds were preselected via [...] Read more.
Anticancer screening of several novel thienopyrimidines has been performed. The thienopyrimidine derivatives were synthesized from available starting materials according to the convenient synthetic procedures using a one-pot solvent-free reaction which gave a wide access to thienopyrimidine-derivative production. The synthesized compounds were preselected via molecular docking to be tested for their anticancer activity in NCI 60 cell lines. It was observed that some compounds showed remarkable anticancer activity. It was found that the most active compound among thieno[2,3-d]pyrimidine-4(3H)-ones is 2-(benzylamino)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one, which possesses cytotoxic activity on almost all cancer cell lines with mean growth 51.01%, where the most sensitive was the melanoma cell line MDA-MB-435 with GP (Growth Percent) = −31.02%. The patterns of structure–activity that are important for further optimization of the structure and the creation of more selective and active anticancer agents were proposed. Full article
(This article belongs to the Special Issue Medicinal Chemistry. Aza-Heterocycles Motifs in Structure-Based Drug Design)
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17 pages, 3013 KiB  
Article
Synthesis, Crystal Structure, and Biological Activity of Ethyl 4-Methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate Polymorphic Forms
by Igor V. Ukrainets, Anna A. Burian, Vyacheslav N. Baumer, Svitlana V. Shishkina, Lyudmila V. Sidorenko, Igor A. Tugaibei, Natali I. Voloshchuk and Pavlo S. Bondarenko
Sci. Pharm. 2018, 86(2), 21; https://doi.org/10.3390/scipharm86020021 - 30 May 2018
Cited by 10 | Viewed by 4790
Abstract
Continuing the search for new potential analgesics among the derivatives of 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylic acid, the possibility of obtaining its esters by the alkylation of the corresponding sodium salt with iodoethane in dimethyl sulfoxide (DMSO) at room temperature was studied. It [...] Read more.
Continuing the search for new potential analgesics among the derivatives of 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylic acid, the possibility of obtaining its esters by the alkylation of the corresponding sodium salt with iodoethane in dimethyl sulfoxide (DMSO) at room temperature was studied. It was found that under such conditions, together with the oxygen atom of the carboxyl group, a heteroatom of nitrogen is also alkylated. Therefore, the product of the reaction studied is a mixture of ethyl 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate (major) and its 1-ethyl-substituted analog (minor). A simple but very effective method of preparative separation of these compounds was proposed. Moreover, the heterogeneous crystallization from ethanol was revealed to result in a monoclinic polymorphic form of ethyl 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate, while the homogeneous crystallization results in its orthorhombic form. The molecular and crystal structures of both forms were confirmed by X-ray diffraction analysis, and the phase purity by powder diffraction study. The pharmacological tests carried out on the model of a carrageenan edema showed that the screening dose of 20 mg/kg of 1-ethyl-substituted ester and the orthorhombic form of its analog unsubstituted in position 1 exhibited weak anti-inflammatory and moderate analgesic effects. At the same time, the monoclinic form of ethyl 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate appeared to be both a powerful analgesic and an anti-inflammatory agent that exceeded Piroxicam and Meloxicam in the same doses by these indicators. A detailed comparative analysis of the molecular and crystal structures of two polymorphic forms of ethyl 4-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate was carried out using quantum chemical calculations of the energies of pairwise interactions between molecules. An explanation of the essential differences of their biological properties based on this was offered. Full article
(This article belongs to the Special Issue Medicinal Chemistry. Aza-Heterocycles Motifs in Structure-Based Drug Design)
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Review

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10 pages, 5014 KiB  
Review
The Structure and Activity of Double-Nitroimidazoles. A Mini-Review
by Justyna Żwawiak and Lucjusz Zaprutko
Sci. Pharm. 2018, 86(3), 30; https://doi.org/10.3390/scipharm86030030 - 25 Jul 2018
Cited by 3 | Viewed by 4322
Abstract
Many interesting applications have been found for nitroimidazoles as therapeutic agents. Among others, some of these compounds can radiosensitize hypoxic tumor cells. The introduction of a second nitroimidazole ring to the molecule can improve the level of its pharmacological effect. The aim of [...] Read more.
Many interesting applications have been found for nitroimidazoles as therapeutic agents. Among others, some of these compounds can radiosensitize hypoxic tumor cells. The introduction of a second nitroimidazole ring to the molecule can improve the level of its pharmacological effect. The aim of this article is to overview the literature concerning active compounds that contain two nitroimidazole moieties in their structures. Full article
(This article belongs to the Special Issue Medicinal Chemistry. Aza-Heterocycles Motifs in Structure-Based Drug Design)
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24 pages, 8358 KiB  
Review
Thiopyrano[2,3-d]Thiazoles as New Efficient Scaffolds in Medicinal Chemistry
by Anna Kryshchyshyn, Olexandra Roman, Andrii Lozynskyi and Roman Lesyk
Sci. Pharm. 2018, 86(2), 26; https://doi.org/10.3390/scipharm86020026 - 14 Jun 2018
Cited by 37 | Viewed by 5515
Abstract
This review presents the up to date development of fused thiopyranothiazoles that comprise one of the thiazolidine derivatives classes. Thiazolidine and thiazolidinone-related compounds belong to the widely studied heterocycles from a medicinal chemistry perspective. From the chemical point of view, they are perfect [...] Read more.
This review presents the up to date development of fused thiopyranothiazoles that comprise one of the thiazolidine derivatives classes. Thiazolidine and thiazolidinone-related compounds belong to the widely studied heterocycles from a medicinal chemistry perspective. From the chemical point of view, they are perfect heterodienes to undergo hetero-Diels–Alder reaction with a variety of dienophiles, yielding regio- and diastereoselectively thiopyranothiazole scaffolds. The annealing of thiazole and thiopyran cycles in condensed heterosystem is a precondition for the “centers conservative” creation of the ligand-target binding complex and can promote a potential selectivity to biotargets. The review covers possible therapeutic applications of thiopyrano[2,3-d]thiazoles, such as anti-inflammatory, antibacterial, anticancer as well as aniparasitic activities. Thus, thiopyrano[2,3-d]thiazoles may be used as powerful tools in the development of biologically active agents and drug-like molecules. Full article
(This article belongs to the Special Issue Medicinal Chemistry. Aza-Heterocycles Motifs in Structure-Based Drug Design)
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