生物信息学
木瓜蛋白酶
蛋白酶
对接(动物)
化学
计算生物学
严重急性呼吸综合征冠状病毒2型(SARS-CoV-2)
大麻
结构相似性
生物
生物化学
2019年冠状病毒病(COVID-19)
酶
医学
基因
植物
传染病(医学专业)
护理部
疾病
病理
作者
Amira S. Wanas,Mohamed M. Radwan,Adel A. Marzouk,Eslam B. Elkaeed,Bshra A. Alsfouk,Ahmad E. Mostafa,Ibrahim H. Eissa,Ahmed M. Metwaly,Mahmoud A. ElSohly
标识
DOI:10.1080/14786419.2023.2294111
摘要
This study aimed to isolate and identify three prenylflavonoids (cannflavin A, B, and C) from Cannabis sativa leaves using different chromatographic techniques. The potential of the isolated compounds against SARS-CoV-2 was suggested through several in silico analysis. Structural similarity studies against nine co-crystallized ligands of SARS-CoV-2's proteins indicated the similarities of the isolated cannflavins with the SARS-CoV-2 Papain-Like Protease (PLP) ligand, Y95. Then, flexible allignment study confirmed this similarity. Docking experiments showed successful binding of all cannflavins within the active pocket of PLP, with energies comparable to Y95. Among them, cannflavin A demonstrated the most similar binding mode, while cannflavin C exhibited the best energy. Molecular dynamics (MD) simulations and MM-GPSA confirmed the accurate binding of cannflavin A to the PLP. In silico ADMET studies indicated favourable drug-like properties for all three compounds, suggesting their potential as anti-SARS-CoV-2 agents. Further In vitro and In vivo investigations are necessary to validate these findings and establish their efficacy and safety profiles.
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