针对 COVID-19 主要蛋白酶 (Mpro) (6LU7, 6M03) 的一些新型色烯并[4',3'-b]吡喃并[6,5-d]嘧啶衍生物的合成和 Docking 研究。

IF 1.5 4区 医学 Q4 CHEMISTRY, MEDICINAL
Radineh Motamedi, Safieh Soufian, Zahra Rostami Ghalhar, Mahdiyeh Jalali, Hooman Rahimi
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引用次数: 0

摘要

目的:本研究合成了一些新的色烯并[4',3'-b]吡喃并[6,5-d]嘧啶、3-氨基和 3-甲基-5-芳基-4-亚氨基-5(H)-色烯并[4',3'-b]吡喃并[6,5-d]嘧啶-6-酮衍生物:背景:近年来,铬嘧啶类化合物因其抗病毒和细胞毒性等活性而备受关注:目的:利用红外光谱、1H-NMR、质谱和元素分析数据对所有合成化合物进行表征:方法:进行分子对接研究,以确定所研究配体对冠状病毒(COVID-19)的主要蛋白酶(6LU7、6m03)的抑制作用。此外,还计算了合成化合物的利宾斯基规则参数:对接研究结果表明,配体对 SARS-CoV-2 的主要蛋白酶(Mpro)有明显的抑制作用,配体与蛋白(6LU7、6M03)的结合能(ΔG)值为 -7.8 至 -9.9 Kcal/mole:结论:某些配体对 SARS-CoV-2 的主要蛋白酶可能具有类似先导作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Synthesis, Docking Study of Some Novel Chromeno[4',3'-b]Pyrano [6,5-d]Pyrimidine Derivatives Against COVID-19 Main Protease (Mpro) (6LU7, 6M03).

Aims: In this work, some new chromeno[4',3'-b]pyrano[6,5-d]pyrimidines,3-amino and 3-methyl-5-aryl-4-imino-5(H)-chromeno[4',3'-b]pyrano[6,5-d]pyrimidine-6-ones derivatives were synthesized.

Background: Chromenopyrimidines have attracted significant attention recently because of their activities, such as antiviral and cytotoxic activity.

Objective: All synthesized compounds were characterized using IR, 1H-NMR, Mass Spectroscopy, and elemental analysis data.

Methods: Molecular docking studies were carried out to determine the inhibitory action of studied ligands against the Main Protease (6LU7, 6m03) of coronavirus (COVID-19). Moreover, the Lipinski Rule parameters were calculated for the synthesized compounds.

Results: The result of the docking studies showed a significant inhibitory action against the Main protease (Mpro) of SARS-CoV-2, and the binding energy (ΔG) values of the ligands against the protein (6LU7, 6M03) are -7.8 to -9.9 Kcal/mole.

Conclusion: It may conclude that some ligands were likely to be considered lead-like against the main protease of SARS-CoV-2.

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来源期刊
Current computer-aided drug design
Current computer-aided drug design 医学-计算机:跨学科应用
CiteScore
3.70
自引率
5.90%
发文量
46
审稿时长
>12 weeks
期刊介绍: Aims & Scope Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.
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