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

Current computer-aided drug design Pub Date : 2024-01-01 DOI:10.2174/1573409919666230529125038

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。

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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 (M^pro) 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 医学-计算机：跨学科应用

CiteScore

3.70

自引率

5.90%

发文量

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.