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 4.6 Q2 MATERIALS SCIENCE, BIOMATERIALS

ACS Applied Bio Materials 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

ACS Applied Bio Materials Chemistry-Chemistry (all)

CiteScore

9.40

自引率

2.10%

发文量

464

期刊介绍： ACS Applied Bio Materials is an interdisciplinary journal publishing original research covering all aspects of biomaterials and biointerfaces including and beyond the traditional biosensing, biomedical and therapeutic applications. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrates knowledge in the areas of materials, engineering, physics, bioscience, and chemistry into important bio applications. The journal is specifically interested in work that addresses the relationship between structure and function and assesses the stability and degradation of materials under relevant environmental and biological conditions.