molecular docking of the natural phenolic acids with cdk1 in cervical cancer

Cervical cancer (cc) is a major cause of cancer death among women worldwide [1]. cyclindependent kinase 1 (cdk1) is a key cell cycle regulator involved in cell cycle maintenance. cdk1overexpression is associated with cancer and making it a promising target for cancer therapy [2].in this study, natural phenolic acids including gallic acid, protocatechuic acid, quinic acid, andsyringic acid were obtained from pubchem server as 3d structures in sdf files. the 3d structureof cdk1 protein (pdb id: 6gu6) was retrieved from protein data bank (pdb). then, moleculardocking of these compounds was performed using autodock software according to free energybinding (kcal/mol) and ligand interactions with cdk1 protein were showed with ucsf chimera.the docking results showed that these compounds exhibited the good binding affinity (-9.98 to -10.62 kcal/mol) with cdk1 protein and passed lipinski’s “rule of five”. also, these naturalphenolic acids were capable of interacting with leu83, asp86, ile10, gln132, lys33, and lys89by hydrogen binding and hydrophobic interaction, as critical residues involved in enzyme activity.therefore, these compounds could be considered as potential inhibitory compound against cdk1protein in cervical cancer.