Acridone Alkaloids: In-Silico Investigation Against SARS-CoV-2 Main Protease

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection that causes COVID-19 disease is still a major public health concern around the world. main protease encoded by SARS-CoV-2 promising target for therapeutic development since it plays crucial role in virus’s life cycle. Repurposing known bioactive molecules an effective strategy to fast-track delivery of hits and leads drug discovery. In this regard, study assesses in-silico, 17 acridone-based alkaloids their activity against protease. quantum chemical computations imply acridone will interact better active sites enzymes due low energy gap. They also have good oral bioavailability as rationalized “no rule five violation" favorable pharmacokinetics parameters. From docking results, many displayed higher binding affinity than nirmatrelvir, authorised inhibitor. Compound 3 (5-hydroxynoracronycine alcohol), with affinities (6W63, − 7.094 kcal/mol; 5R82, 5.839 kcal/mol) unique structural features viable candidate could be investigated further novel specific chemotherapeutic agent stop invasion.