二萜作为SARS-COV-2主要蛋白酶潜在抑制剂的计算机模拟评估

IF 2.1 4区医学 Q3 VIROLOGY

Future Virology Pub Date : 2023-04-01 Epub Date: 2023-05-22 DOI:10.2217/fvl-2022-0163

Yousef A Abdelrady, Naeem Mahmood Ashraf, Arslan Hamid, Hayam S Thabet, Asmaa M Sayed, Shimaa H Salem, Emad Hm Hassanein, Ahmed M Sayed

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引用次数: 0

摘要

目的:探讨二萜对SARS-CoV-2主蛋白酶(Mpro)的潜在抑制作用。材料与方法:采用分子对接、分子动力学模拟和吸收、分布、代谢和排泄分析等方法对抗Mpro二萜类化合物进行虚拟筛选。结果:一些被测化合物遵循利平斯基规则并表现出类似药物的性质。某些二萜类化合物与SARS-CoV-2 Mpro具有显著的结合亲和力和药物样药代动力学特性。三个衍生物的结构偏差均小于1 Å。结论:研究结果提示，部分二萜可能是SARS-CoV-2 Mpro的潜在抑制剂。

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In silico assessment of diterpenes as potential inhibitors of SARS-COV-2 main protease.

Aim: We aimed to investigate the potential inhibitory effects of diterpenes on SARS-CoV-2 main protease (Mpro).

Materials & methods: We performed a virtual screening of diterpenoids against Mpro using molecular docking, molecular dynamics simulation and absorption, distribution, metabolism and excretion) analysis.

Results: Some tested compounds followed Lipinski's rule and showed drug-like properties. Some diterpenoids possessed remarkable binding affinities with SARS-CoV-2 Mpro and drug-like pharmacokinetic properties. Three derivatives exhibited structural deviations lower than 1 Å.

Conclusion: The findings of the study suggest that some of the diterpenes could be candidates as potential inhibitors for Mpro of SARS-CoV-2.

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来源期刊

Future Virology 医学-病毒学

CiteScore

4.00

自引率

3.20%

发文量

审稿时长

6-12 weeks

期刊介绍： Future Virology is a peer-reviewed journal that delivers essential information in concise, at-a-glance article formats. Key advances in the field are reported and analyzed by international experts, providing an authoritative but accessible forum for this ever-expanding area of research. It is an interdisciplinary forum for all scientists working in the field today.