<i>In silico</i> Investigation of inhibitory characteristics of phytoconstituents from <i>Moringa oleifera</i> against SARS-CoV-2 viral proteins

The global pandemic situation caused by rare viral pneumonia occurs in late December 2019 Wuhan, China, which we now recognize as COVID-19. molecular docking was used to identify potential phytoconstituents of <i>Moringa oleifera</i> and reference drug hydroxychloroquine on SARS-CoV-2 main protein using AutoDock 4.2.6 Auto dock Vina. All the physicochemical bioactive parameters (ADME, toxicity study, receptor interaction, PASS analysis, drug-likeness) were determined different online validated software. binding energy all SAR-CoV-2 proteins with selected found be beta carotene, vitamin E; myricetin, quercetin showed highest affinity interacting comparable other drugs an order: carotene > myricetin E> hydroxychloroquine>quinic acid. MD simulation analysis (6MOJ) E demonstrated strong stability at 300 K. three complexes exhibit persistent RMSDs value (0.25 – 1.5 Å) side-chain Cα atoms during 3 ns time scale. minor changes ligands 2 increasing compactness radius gyration suggested structural activity least fluctuation (31.2, 30.0 31.2), respectively. In present study revealed that active constituents show good affinity, but have excellent