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

Abstract Phytochemical investigation of the stem bark of Anthocephalus cadamba (Rubiaceae) led to the isolation of total ten secondary metabolites ( 1‐10 ) including β–sitosterol ( 1 ), ursolic acid ( 2 ), vanillic acid ( 3 ), quinovic acid ( 4 ), 3‐O‐[α‐L‐rhamnopyranosyl]‐quinovic acid ( 5 ), β‐sitosterol β‐D‐glucoside ( 6 ), cadambine ( 7 ), 3β‐dihydrocadambine ( 8 ), 7‐O‐acetyl loganin ( 9 ) and hexyl p ‐coumarate ( 10 ). Four acetylated derivatives 2 a , 5 a , 7 a and 8 a obtained through acetylation of compounds 2 , 5 , 7 and 8 respectively. All the compounds characterized using 1 H and 13 CNMR, HRESIMS and IR and comparison with literature. Compound 4 showed the best cytotoxic activity with IC 50 value 4 and 7 μM against pancreatic (MIA‐pa‐Ca‐2) and leukemia (HL‐60) cancer cells respectively. Docking results supported the anticancer potential of compound 4 via inhibition of EGFR receptor (PDB ID:3POZ) and its pharmacokinetic profile found optimized as per the Lipinski's filter. Therefore compound 4 has the potential to be developed as an anticancer agent against pancreatic cancer cells.