Investigation of the interaction of tamoxifen drug with p۷۰ S۶ kinase protein using molecular docking analysis

To determine the consequence and activity of drugs, the evaluation of binding of drug with protein is a key process in cancer treatment. Molecular docking is a computational simulation method for analysis of the conformation of a drug molecule into the binding site of a protein macromolecule. In this research, molecular docking analysis was applied to investigate the interaction of tamoxifen (TAM) drug with p۷۰ S۶ kinase protein. The information of the mentioned drug and protein were obtained from pubchem.ncbi.nlm.nih.gov and www.uniprot.org sites, respectively. The simplification of p۷۰ S۶ kinase protein was performed using Chimera software. Then, the molecular docking process was started using PyRx software. According to the values of binding affinity and RMSD obtained from docking analysis, it was predicted that TAM drug possessed an appropriate interaction with P۷۰ S۶ kinase protein. Thus, TAM-P۷۰ S۶ kinase protein docking was a predominant binding mode. The TAM drug can be used as an inhibitor in the growth of cancer cells.

Keywords:

Molecular docking , Tamoxifen , p۷۰ S۶ kinase , Protein , binding affinity