Isolation, Cytotoxicity Evaluation, Docking, ADMET and Drug Likeness Studies of Secondary Metabolites from the Stem Bark of Anthocephalus cadamba (Roxb.)

Phytochemical investigation of the stem bark of Anthocephalus cadamba(Rubiaceae) led to the isolation of total ten secondary metabolites (1-10) including beta-sitosterol (1), ursolic acid (2), vanillic acid (3), quinovic acid (4), 3-O-[alpha-L-rhamnopyranosyl]-quinovic acid (5), beta-sitosterol beta-D-glucoside (6), cadambine (7), 3 beta-dihydrocadambine (8), 7-O-acetyl loganin (9) and hexyl p-coumarate (10). Four acetylated derivatives 2 a,5 a,7 aand8 aobtained through acetylation of compounds 2, 5, 7 and 8 respectively. All the compounds characterized using H-1 and (CNMR)-C-13, HRESIMS and IR and comparison with literature. Compound 4showed the best cytotoxic activity with IC50 value 4 and 7 mu M against pancreatic (MIA-pa-Ca-2) and leukemia (HL-60) cancer cells respectively. Docking results supported the anticancer potential of compound 4via inhibition of EGFR receptor (PDB ID:3POZ) and its pharmacokinetic profile found optimized as per the Lipinski's filter. Therefore compound 4has the potential to be developed as an anticancer agent against pancreatic cancer cells.