HIGH-THROUGHPUT SCREENING AND DYNAMIC STUDIES OF SELECTED COMPOUNDS AGAINST SARS-COV-2

Objective: This study was aimed to analyze the inhibitory effect of drugs used in nanocarrier as well nanoparticles formulation based drug delivery system selected from PubChem database literature against 3CLpro (3C-like protease) receptor SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) by implementing several silico analysis techniques. Methods: paper detailed a molecular docking-based virtual screening 5240 compounds previously utilized nanoparticle and systems utilizing AutoDock Vina software on 3CL protease discover potential inhibitors using docking technique. Results: According results screening, top two compounds, Id 58823276 60838 exhibited high affinity for binding region. Their affinities were-9.6 and-8.5 kJ/mol, indicating that they were tightly bound target receptor, respectively. These outperformed those obtained co-crystallized native ligand, which of-7.4 kJ/mol. 60838, main hit compound terms both ADMET analysis, displayed substantial deformability after MD simulation. As result VS techniques, novel discovered Lipinski rule five functional contacts with protein, evidenced findings this work. Conclusion: The suggest may represent attractive opportunities development COVID-19 need further evaluation investigation.