期刊
CHEMICAL PHYSICS LETTERS
卷 767, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2021.138379
关键词
COVID-19; Moringa oliefera; Molecular docking; Molecular dynamics; ADMET
资金
- Institute of Research and Consulting Studies at King Khalid University [2-N-20/22]
- Research Center for Advanced Materials Science
Ellagic acid and apigenin, compounds from Moringa oliefera, show high binding affinities and dynamic behavior when interacting with crucial proteins of COVID-19. They also exhibit the highest absorption and clearance rates compared to other compounds under study, without any toxicity.
The interactions of two crucial proteins of COVID-19 have been investigated with potential antiviral compounds from Moringa oliefera using quantum chemical, molecular docking and dynamic methods. The results of the present investigation show that ellagic acid and apigenin possess the highest binding affinities of 7.1 and 6.5 Kcal.mol(-1)against nsp9 and -6.9 and -7.1 Kcal.mol(-1) against nsp10, respectively. The dynamic behavior of individual proteins and their respective best docked ligand-protein complexes are also studied at 30 ns timescale. Both of these compounds also show the highest intestinal absorption and total clearance rate as compared to the other compounds under present investigation without any toxicity.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据