Unravelling the therapeutic effect of naturally occurring <i>Bauhinia</i> flavonoids against breast cancer: an integrated computational approach

Abstract

Abstract Breast cancer is among the cancers contributing to the drastic reduction in the life expectancy of women worldwide. Naturally occurring flavonoids have been identified as one of the primary therapeutic agents in medicinal plants. This study investigated the anticancer potential of 164 Bauhinia flavonoids using computational approaches. Molecular docking and molecular dynamics simulation (100 ns) were performed for the screened protein-ligand complexes, and density functional theory calculations were carried out on the optimised structure of the hit flavonoids. Finally, the drug-likeness and pharmacokinetic properties were examined using the pkCSM web server. The study identified four phytochemicals (7-hydroxy-2-((7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-yl)methyl)-6-methyl-4H-chromen-4-one, 7-hydroxy-2-[(7-methoxy-4-oxo-4H-chromen-3-yl-2-(4-methoxyphenyl) methyl]-6-methyl-4H-chromen-4-one, 6-methyl-2-phenyl-4H-chromen-4-one and 6,8- C -dimethyl kaempferol-3-methyl ether (10.5 to −9.1 kcal/mol)) as the hit molecules. The molecular dynamics simulation showed that the ligands established important interactions with the key binding site residues and were found to be stable throughout the simulation period. The electronic properties, drug likeness, and pharmacokinetic studies showed that the flavonoids possess good electrophilicity, bioavailability, and drug-like properties. The hit molecules are recommended for comprehensive in vitro and in vivo studies.