Omar Rebaz Anwar, Koparir Pelin, Sarac Kamuran, Koparir Metin, Safin Damir A
Department of Chemistry, Faculty of Science and Health, Koya University, Koya KOY45, Kurdistan Region - F.R. Iraq Iraq.
Department of Chemistry, Institute of Forensics, Firat University, 23169 Elazig, Turkey.
J Chem Sci (Bangalore). 2023;135(1):6. doi: 10.1007/s12039-022-02127-0. Epub 2023 Jan 18.
Synthesis, characterization and theoretical studies of a novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4-1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2-chromen-2-one (), which was fabricated from 4-ethyl-5-(thiophen-2-yl)-4-1,2,4-triazole-3-thiol and 4-(chloromethyl)-6,7-dimethyl-2-chromen-2-one, are reported. The resulting compound was characterized by microanalysis, IR, H, and C APT NMR spectroscopy. The DFT calculations examined the structure and electronic properties of in gas phase. Its reactivity descriptors and molecular electrostatic potential revealed the reactivity and the reactive centers of . ADMET properties of were evaluated using the respective online tools. It was established that exhibit positive gastrointestinal absorption properties and negative human blood-brain barrier penetration. The Toxicity Model Report revealed that belongs to toxicity class 4. Molecular docking was additionally applied to study the interaction of with some SARS-CoV-2 proteins. It was established that the title compound is active against all the applied proteins with the most efficient interaction with Papain-like protease (PLpro). The interaction of with the applied proteins was also studied using molecular dynamics simulations.
A novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2H-chromen-2-one () is reported. The structure and electronic properties of were examined by the DFT calculations. ADMET properties of were also evaluated. Molecular docking and molecular dynamics simulations were applied to study interactions of with a series of the SARS-CoV-2 proteins.
The online version contains supplementary material available at 10.1007/s12039-022-02127-0.
报道了一种新型香豆素 - 三唑 - 噻吩杂化物4 - [（（4 - 乙基 - 5 - （噻吩 - 2 - 基） - 4H - 1,2,4 - 三唑 - 3 - 基）硫基）甲基] - 6,7 - 二甲基 - 2H - 色烯 - 2 - 酮（）的合成、表征及理论研究，该杂化物由4 - 乙基 - 5 - （噻吩 - 2 - 基） - 4H - 1,2,4 - 三唑 - 3 - 硫醇和4 - （氯甲基） - 6,7 - 二甲基 - 2H - 色烯 - 2 - 酮制备而成。通过微量分析、红外光谱、氢谱和碳APT核磁共振光谱对所得化合物进行了表征。密度泛函理论（DFT）计算研究了该化合物在气相中的结构和电子性质。其反应活性描述符和分子静电势揭示了该化合物的反应活性和反应中心。使用相应的在线工具评估了该化合物的ADMET性质。结果表明，该化合物具有良好的胃肠道吸收性质，且难以穿透血脑屏障。毒性模型报告显示，该化合物属于4类毒性。此外，还应用分子对接研究了该化合物与一些SARS-CoV-2蛋白的相互作用。结果表明，该标题化合物对所有应用的蛋白均有活性，与木瓜样蛋白酶（PLpro）的相互作用最为有效。还使用分子动力学模拟研究了该化合物与应用蛋白的相互作用。
报道了一种新型香豆素 - 三唑 - 噻吩杂化物4 - [（（4 - 乙基 - 5 - （噻吩 - 2 - 基） - 4H - 1,2,4 - 三唑 - 3 - 基）硫基）甲基] - 6,7 - 二甲基 - 2H - 色烯 - 2 - 酮（）。通过DFT计算研究了该化合物的结构和电子性质。还评估了该化合物的ADMET性质。应用分子对接和分子动力学模拟研究了该化合物与一系列SARS-CoV-2蛋白的相互作用。
在线版本包含可在10.1007/s12039 - 022 - 02127 - 0获取的补充材料。
