Molecular Docking and Dynamics Studies of CDK1 against Epithelial Ovarian Cancer Drugs

 Epithelial ovarian cancer has been researched to be the most common and an aggressive form of cancer. Owing to its ability to evade detection until stage 3, when the cancer has metastasized extensively, it is important and crucial to find an effective treatment. Keeping this concept in mind, we implemented in silico analyses in the form of molecular docking and dynamics.

The gene CDK1, the encoder of the protein that is a member if the Ser/Thr protein kinase family, is a catalytic subunit of the M-phase promoting factor (MPF), and a key player in the eukaryotic cell cycle. The protein encoded by CDK1 was chosen as a target for molecular docking, due to its existence as a significant hub gene from literature reviews. The ligands chosen were imipramine, trazodone, propafenone, resveratrol, alpha estradiol, levonorgestrel, apigenine, doxazosin,  rottlerin, nortriptyline, prochlorprazine, noretynodrel, chlomipramine, fluphenazine, amiodarone, medrysone, piperlongumine, daunorubicin, vironostat, methotrexate and scriptaid, based on their potential evaluated by drug databases. The active sites of the protein were analysed using PDBSUM, and their neighboring amino acids were evaluated. The amino acids were observed to be Tyrosine 15A, Glutamine 81, Isoleucine 10A and Leucine 83A. The grid was calculated based on the coordinates of isoleucine, glutamine and tyrosine residues. Grid formation was done based on this location of the active site, and molecular docking was carried out using AutoDock Vina. The highest docking score observed was the protein against Doxazosin, showing a binding affinity of -10.4 kcal/mol. The interactions within the complex were observed using ProteinsPlus and Discovery Studio, and the interactions seen were among The results will be analysed and the best docked complexes were chosen to carry out molecular dynamics simulations using DESMOND.