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新型基于噻唑的二元杂环化合物的合成及其作为COVID-19主要蛋白酶（M）抑制剂的分子对接研究。

Synthesis of New Binary Thiazole-Based Heterocycles and Their Molecular Docking Study as COVID-19 Main Protease (M) Inhibitors.

作者信息

Abdel-Latif E, Khatab T K, Fekri A, Khalifa M E

机构信息

Department of Chemistry, Faculty of Science, Mansoura University, 35516 Mansoura, Egypt.

Department of Chemistry, College of Science, Taif University, P.O. Box 11099, 21944 Taif, Saudi Arabia.

出版信息

Russ J Gen Chem. 2021;91(9):1767-1773. doi: 10.1134/S1070363221090231. Epub 2021 Oct 27.

DOI:10.1134/S1070363221090231
PMID:34720568
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8549589/
Abstract

Isolated polynuclear binary heterocyclic compounds containing thiazole building block combined with benzofuran, pyrrole, thiazole, or thiophene via carboxamide and/or secondary amine as a junction are presented. The synthetic strategy of those is based on utilization of 2-chloroacetamido-4-phenylthiazole in the synthesis of binary heterocyclic compounds by cyclocondensation with salicylic aldehyde, acetonitrile derivatives, ammonium thiocyanate, 3-mercaptoacrylonitrile derivatives, and/or 3-mercaptoacrylate derivatives. The prepared binary thiazole-based heterocycles have been studied as protease (M) inhibitors by molecular docking for visualization of their orientation and interactions with COVID-19 units using hydroxychloroquine as a reference molecule.

摘要

本文介绍了一种孤立的多核二元杂环化合物，该化合物包含噻唑结构单元，通过羧酰胺和/或仲胺作为连接点与苯并呋喃、吡咯、噻唑或噻吩结合。这些化合物的合成策略基于利用2-氯乙酰氨基-4-苯基噻唑，通过与水杨醛、乙腈衍生物、硫氰酸铵、3-巯基丙烯腈衍生物和/或3-巯基丙烯酸酯衍生物进行环缩合反应来合成二元杂环化合物。所制备的基于噻唑的二元杂环化合物已通过分子对接研究作为蛋白酶（M）抑制剂，以使用羟氯喹作为参考分子来可视化它们与COVID-19单元的取向和相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e4c/8549589/4c783fef2513/11176_2021_5583_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e4c/8549589/7b39baf41aaf/11176_2021_5583_Sch1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e4c/8549589/a8efeef83e74/11176_2021_5583_Sch2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e4c/8549589/b66217b2fe98/11176_2021_5583_Sch3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e4c/8549589/b686814ba3d9/11176_2021_5583_Sch4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e4c/8549589/98054cf77d17/11176_2021_5583_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e4c/8549589/4c783fef2513/11176_2021_5583_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e4c/8549589/7b39baf41aaf/11176_2021_5583_Sch1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e4c/8549589/a8efeef83e74/11176_2021_5583_Sch2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e4c/8549589/b66217b2fe98/11176_2021_5583_Sch3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e4c/8549589/b686814ba3d9/11176_2021_5583_Sch4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e4c/8549589/98054cf77d17/11176_2021_5583_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e4c/8549589/4c783fef2513/11176_2021_5583_Fig2_HTML.jpg

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