Investigation of SARS-CoV-2 Main Protease Potential Inhibitory Activities of Some Natural Antiviral Compounds Via Molecular Docking and Dynamics Approaches

• DOI: 10.32604/phyton.2022.018239
• Publication Date: 2022-01-25T00:40:32Z
• Authors: Nada M. Mostafa; Muhammad I. Ismail; Amr M. El-Araby; Dina M. Bahgat; Ahmed M. Elissawy; Ahmed M. Mostafa; Omayma A. Eldahshan; Abdel Nasser B. S...
• Keywords: Theaflavin; Ellagitannin; Ellagic Acid; Docking (animal); AutoDock; ADME

Coronaviruses caused an outbreak pandemic disease characterized by a severe acute respiratory distress syndrome leading to the infection of more than 200 million patients and death 4 individuals. The primary treatment is either supportive or symptomatic. Natural products have important role in development various drugs. Thus, screening natural compounds with reported antiviral activities can lead discovery potential inhibitory entities against coronaviruses. In current study, in-silico molecular docking experiment was conducted on effects some these phytoconstituents, (e.g., procyanidin B2, theaflavin, quercetin, ellagic acid, caffeoylquinic acid derivatives, berginin, eudesm-1β, 6α, 11-triol arbutin), crystal structure SARS-CoV-2 main protease (PDB ID: 6w63) using AutoDock-Vina software. Many docked revealed good binding affinity, B2 (–8.6 Kcal/mol) theaflavin (–8.5 showing better similar score as ligand Kcal/mol). Molecular dynamics simulations were carried out at 100 ns that forms stable complex theaflavin. Procyanidin 4,5-dicaffeoylquinic evaluated for toxicity ProTox-II webserver non-toxic according predicted LD50 values safe different organs pathways. Additionally, phytoconstituents showed ADME properties acceptable lipophilicity, WLOGP. Amongst tested compounds, highest lipophilic value. It worth mentioning inhibitiors are components green black tea be used supporting supplement COVID nuclei further drug design campaigns.