Isolation, Anticancer Evaluation, Molecular Docking, Drug likeness and ADMET Studies of Secondary Metabolites from Psoralea corylifolia seeds

Abstract Phytochemical investigation of Psoralea corylifolia seeds as a potential source of anticancer lead molecules led to the isolation of total fourteen secondary metabolites ( 1 – 14 ) bakuchiol ( 1 ), isopsoralen ( 2 ), psoralen ( 3 ), bavachinin ( 4 ), 4‐ O ‐methylbavachalcone ( 5 ), bavachalcone ( 6 ), 12, 13‐Dihydro‐12, 13‐epoxybakuchiol ( 7 ), corylin ( 8 ), psoralidin ( 9 ) neocorylin ( 10 ), corylifol A ( 11 ), neobavaisoflavone ( 12 ), bavachin ( 13 ) and 12‐hydroxyisobakuchiol ( 14) . Their structures were confirmed by 1DNMR, MASS spectra and comparison with the literature. Compounds 10 , 11 , 13 and 14 exhibited promising in vitro anticancer activity further supported by in‐silico docking results against BRCA‐1 (PDB ID: 4OFB). Bavachin 13 was found as the most promising cytotoxic metabolite with IC 50 value 2.22 μM against MCF‐7 cells. In‐vitro mechanism of action studies of 13 against MCF‐7 cell line showed apoptotic cleavage. In addition, most of the compounds showed good ADMET and drug likeness profile. Cumulative in‐vitro and in‐silico results provided compound 13 as a potential anticancer agent against breast cancer cells.