6th International Conference on Recent Trends in Bioengineering (ICRTB 2023), 20th January 2023 MIT School of Bioengineering Science and Research Molecular Docking and Dynamics Studies of CDK1 against Epithelial Ovarian Cancer Drugs Asmita Jagadale, Shama Mujawar and K. Venkateswara Swamy* *Corresponding author : venkateswara.swamy@mituniversity.edu.in 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. Molecular Dynamics CDK1 Retrieval of protein structure Retrieval of receptor structure Molecular Docking and analysis Result and analysis Virtual Screening Abstract Methodology Result: M o l e c u l a r D o c k i n g Molecular Dynamics Doxazosin Fluphenazine Medrysone Background Conclusion: Acknowledgement: We would like to thank to our honorable director Prof. Vinayak Ghaisas and our HOD Dr. Renu Vyas for their guidance and infrastructure support. • Ovarian cancer caused by stromal or germ cell tumors have high survival rates as compared to epithelial ovarian cancer. • Ovarian cancer rates are highest in woman aged 55-64. 3,13,000 New cases per year 2,00,000 Deaths per year 2D view of the docked complex 3D view of the docked complex The molecular docking and dynamics studies of CDK1 and FDA approved 21 drugs reveals that doxazosin against ovarian cancer is more effective. The present research work supports doxazosin usage is more effective as compared to other 20 drugs as it has lowest binding energy with -10.4 kcal/mol against CDK1. The C-alpha backbone of CDK is more stable through out 100ns within range of RMSD 1.6 to 2.2 A0 in additional doxazosin ranging from 1.62 to 2.0 A0 also stable at TIP3P water model constructed with cubic box 10 A0 at NPT conditions with 300K with Desmond, Schrodinger software.