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-1against 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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry