Schrodinger Suite Based Molecular Docking Studies of Metabolites Isolated From Endophytic Fungi for Multi-Target Therapy

In the past 30 years, incredible achievements happened in drug discovery, especially the naturally-occurring compounds play a significant role in recent drug discovery. Endophytes colonize in the inner tissues of plant species without causing observable symptoms of the disease. Those endophytes are proven to produce many structurally diverse secondary metabolites. Such molecules exhibit remarkable multitarget biological activities, including antimicrobial, anticancer, anti-inflammatory, and antiviral properties. Compare to the combinations of single-target drugs, multitarget drugs have advantages of higher efficacy and improved safety. In recent years, drug repurposing has become one of the primary methods to discover multitarget drugs. To screen multipotent therapeutic fungal metabolites, advanced computational techniques like Schrodinger Mastero suite is the leading method, without attempting a high-throughput screening and exhaustive experiments. In this study, identified fungal secondary metabolites were used for the virtual screening and molecular docking of potential multitarget drug-using academic edition of Schrodinger maestro suite.