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. CDK1 overexpression 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, and syringic acid were obtained from PubChem server as 3D structures in SDF files. The 3D structure of CDK1 protein (PDB ID: 6GU6) was retrieved from Protein Data Bank (PDB). Then, molecular docking of these compounds was performed using AutoDock software according to free energy binding (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 natural phenolic acids were capable of interacting with Leu83, Asp86, Ile10, Gln132, Lys33, and Lys89 by hydrogen binding and hydrophobic interaction, as critical residues involved in enzyme activity. Therefore, these compounds could be considered as potential inhibitory compound against CDK1 protein in cervical cancer.