2-Formyl-8-Methyl-3-Carbethoxy Quinoline 对 SARS-CoV-2 冠状病毒蛋白酶 Mpro 的阻断作用

IF 0.7 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Theoretical and Experimental Chemistry Pub Date : 2024-09-24 DOI:10.1007/s11237-024-09808-6

A. Franklin Ebenazer, R. Selva Kumar, M. Saravanabhavan, K. S. Ramesh, N. Sampathkumar

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引用次数: 0

摘要

根据分子对接结果（硅计算），2-醛基-8-甲基-3-乙氧羰基喹啉可以阻断 SARS-CoV-2 冠状病毒的主要蛋白酶 Mpro。计算结果以及对该化合物 ADME 特征（吸收、分布、代谢和排泄）的估算为将其视为抗 COVID-19 冠状病毒的活性成分提供了依据，其效率与已知的 SARS-CoV-2 抑制剂相当。2-formyl-8-methyl-3-carbethoxy quinoline 的结构是通过 X 射线结构分析确定的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Blocking of Protease Mpro of SARS-CoV-2 Coronavirus by 2-Formyl-8-Methyl-3-Carbethoxy Quinoline

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Blocking of Protease Mpro of SARS-CoV-2 Coronavirus by 2-Formyl-8-Methyl-3-Carbethoxy Quinoline

According to molecular docking results (in silico calculations), main protease M^pro of SARS-CoV-2 coronavirus can be blocked by 2-formyl-8-methyl-3-carbethoxy quinoline. The calculations as well as estimation of ADME profile (absorption, distribution, metabolism, and excretion) of this compound provide grounds to consider it as active ingredient against COVID-19 coronavirus, its efficiency is comparable with known inhibitors of SARS-CoV-2. The structure of 2-formyl-8-methyl-3-carbethoxy quinoline is determined by X-ray structure analysis.

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来源期刊

Theoretical and Experimental Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

1.60

自引率

10.00%

发文量

审稿时长

6-12 weeks

期刊介绍： Theoretical and Experimental Chemistry is a journal for the rapid publication of research communications and reviews on modern problems of physical chemistry such as: a) physicochemical bases, principles, and methods for creation of novel processes, compounds, and materials; b) physicochemical principles of chemical process control, influence of external physical forces on chemical reactions; c) physical nanochemistry, nanostructures and nanomaterials, functional nanomaterials, size-dependent properties of materials.