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Analysis and Identification of Bioactive Compounds of Cannabinoids in Silico for Inhibition of SARS-CoV-2 and SARS-CoV

文献类型： 外文期刊

作者： Chen, Chenxiao 1 ; Liang, Hao 3 ; Deng, Yanchun 1 ; Yang, Xiushi 1 ; Li, Xiaoming 5 ; Hou, Chunsheng 1 ;

作者机构： 1.Chinese Acad Agr Sci, Inst Bast Fiber Crops, Changsha 410205, Peoples R China

2.Chinese Acad Agr Sci, Ctr Southern Econ Crops, Changsha 410205, Peoples R China

3.Beijing Acad Agr & Forestry Sci, Inst Vegetable Sci, Natl Engn Res Ctr Vegetables, Beijing 100097, Peoples R China

4.Minist Agr & Rural Affairs, Key Lab Urban Agr North China, Beijing 100097, Peoples R China

5.Inst Adv Technol, Bioengn Res Ctr, Guangzhou 510000, Peoples R China

关键词： SARS-CoV-2; CBNA; luteolin; natural product; in silico

期刊名称：BIOMOLECULES （ 影响因子：6.064； 五年影响因子：6.191 ）

ISSN：

年卷期： 2022 年 12 卷 12 期

页码：

收录情况： SCI

摘要： Despite the approval of multiple vaccinations in different countries, the majority of the world's population remains unvaccinated due to discrepancies in vaccine distribution and limited production capacity. The SARS-CoV-2 RBD-ACE2 complex (receptor binding domain that binds to ACE2) could be a suitable target for the development of a vaccine or an inhibitor. Various natural products have been used against SARS-CoV-2. Here, we docked 42 active cannabinoids to the active site of the SARS-CoV-2 and SARS-CoV complex of RBD-ACE2. To ensure the flexibility and stability of the complex produced after docking, the top three ligand molecules with the best overall binding energies were further analyzed through molecular dynamic simulation (MDS). Then, we used the webserver Swissadme program and binding free energy to calculate and estimate the MMPBSA and ADME characteristics. Our results showed that luteolin, CBGVA, and CBNA were the top three molecules that interact with the SARS-CoV-2 RBD-ACE2 complex, while luteolin, stigmasterol, and CBNA had the strongest contact with that SARS-CoV. Our findings show that luteolin may be a potential inhibitor of infections caused by coronavirus-like pathogens such as COVID-19, although further in vivo and in vitro research is required.

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