COMPUTATIONAL ANALYSIS OF PIPER LONGUM BIOACTIVE COMPOUNDS TARGETING COVID 19 VIRUS M PRO

Background: The COVID-19 pandemic, caused by SARS-CoV-2, has posed a significant global health threat. Despite advances in medicine, effective treatments remain limited. The COVID-19 main protease (Mpro) is a crucial enzyme for viral replication, making it an attractive target for drug development. Piper longum, a traditional medicinal plant, has shown antiviral and therapeutic properties, making it a potential candidate for COVID-19 treatment. This study explores the potential of piper longum bioactive compounds as COVID-19 Mpro inihibitors through molecular docking. Material and Methods: Ten phytochemical constituents of Piper longum were selected and docked against COVID-19 Mpro (PDB ID: 6LU7) using molecular docking tools. The protein structure was obtained from the Protein Data Bank, and ligand structures were retrieved from PubChem. Results: All selected ligands showed good binding energy towards COVID-19 Mpro, ranging from -5.59 kcal/mol to -9.56 kcal/mol. Piperundecalidine exhibited the highest binding affinity (-9.56 kcal/mol), indicating its potential as a COVID-19 Mpro inhibitor. The study highlights the potential of Piper longum bioactive compounds as COVID-19 Mpro inhibitors, with Piperundecalidine showing promising results. The findings suggest that Piper longum, a traditionally used medicinal plant, could be a potential herbal remedy against COVID-19. Conclusion:The study identifies Piper longum bioactive compounds, particularly Piperundecalidine, as potential COVID-19 Mpro inhibitors, warranting further in vitro and in vivo evaluations to repurpose the fruit of Piper longum against COVID-19. KEYWORDS: COVID-19, Piper longum, Protein, Ligand, Molecular docking