The Molecular Dynamics Effects of Rutin on CDKS 2, 4 and 6: In Silico Modelling and Molecular Dynamics
Majid Asadi Samani1, Dhiya Altememy2, Javad Saffari Chaleshtori3, Korosh Ashrafi Dehkordi4, Fatemeh Asadi Samani51Cellular and Molecular Research Center, Basic Health Sciences Institute, Shahrekord University of Medical Sciences, Shahrekord, Iran, 2Department of Pharmaceutics, College of Pharmacy, Al-Zahraa University for Women, Karbala, Iraq, 3Clinical Biochemistry Research Center, Basic Health Sciences Institute, Shahrekord University of Medical Sciences, Shahrekord, Iran, 4Medical Plants Research Center, Basic Health Sciences Institute, Shahrekord University of Medical Sciences, Shahrekord, Iran, 5Students Research Committee, Shahrekord University of Medical Sciences, Shahrekord, Iran,
Objectives: This simulated study has mechanistically evaluated the molecular dynamics effects of rutin on CDKs 2, 4, and 6 in cell cycling. Methods: Protein Data Bank (http://www.rcsb.org) was used to obtain the PDB file of CDK 2, 4, and 6. After simulation of CDKs in Gromacs software, AutoDock 4.2 was used to run 200 stages of molecular docking of CDKs in the presence of the rutin. CDK 2, 4, and 6 were simulated in the presence of rutin after docking. Results: Rutin had the highest tendency to bind the CDK-2 and CDK-6 via binding 16 and 18 residues in the binding site with hydrogen and hydrophobic bonds (respectively). Also, they had the highest amount of binding energy released. Rutin decreased total energy in CDKs and reduced the radius of gyration in CDK-2 and CDK-6 after docking. The secondary coil structure increased in CDK-2 and decreased in CDK-4 and 6. Conclusion: Conformational changes in CDK2 and 6 via rutin can inhibit the activity of these proteins and subsequently arrest the cell cycle in phases G1, S, and G2, which can lead the damaged cell to cell repair or Apoptosis. Keywords: Apoptosis, cell arresting, rutin, molecular dynamic, simulation
Cite This Article
Samani M, Altememy D, Chaleshtori J, Dehkordi K, Samani F. The Molecular Dynamics Effects of Rutin on CDKS 2, 4 and 6: In Silico Modelling and Molecular Dynamics. EJMO. 2022; 6(3): 251-257
Corresponding Author: Javad Saffari Chaleshtori