Isolation, Characterization and Molecular Docking Studies of Bioactive Phytoconstituents from the Seeds of Mucuna pruriens

Phytochemical investigation on the isopropyl alcohol extract of Mucuna pruriens seeds led to the isolation of four new bioactive natural products (1–4). Their chemical structures were identified by spectroscopic techniques. Compounds 1 showed potential antibacterial activities with inhibition values of 19.3 ± 0.6, 19.0 ± 1.0 and 21.3 ± 0.6 against S. aureus, E. Coli and S. typhimurium respectively. Compound 3 showed significant inhibition value of 26.3 ± 0.6 against B. subtilis. Compound 2 exhibited excellent antifungal activities with inhibition values of 18.7 ± 1.3 against T. harzianum and 10.7 ± 1.5 against A. niger. Antioxidant activities of isolated compounds (1-4) were also performed by DPPH and ABTS radical scavenging methods, compound 3 displayed significant antioxidant activities with IC50 values of 171.46 and 156.02 respectively. Molecular docking studies and ADME prediction of the compounds (1-4) were performed. Compound 2 showed good binding affinity ranging between -7.5 to -9.0 kcal/mol with targeted receptors. It is expected that the compounds have a good drug score and contribute to the development of a more potent drug in the future.