Assessment of gf120918 as a Potential Inhibitor of P-gp to Increase Cancer Drug Uptake: A Molecular Dynamics Study

The development of multidrug resistance (MDR), which is primarily brought on by the overexpression of P-glycoprotein (P-gp/ABCBl/MDRl), is the primary reason why chemotherapy treatments for carcinomas fail. The lack of an experimentally determined 3D structure for the P-gp transporter until recently hindered the development of potential P-gp inhibitors through the use of in vitro/in vivo methods. So, to understand the atomic level interaction we focused our thesis on the molecular dynamics’ simulation of drug-protein only, with Gromacs and Autodock and vina. In vitro/In vivo research shows that MDR inhibitor like Gf-120918 binding with P-glycoprotein allows anti-carcinoma drugs (Taxol, doxorubicin etc.) to pass through the tissue to work on the affected cells. Our molecular dynamic simulation and docking scores also shows the same result as in silico methods validating the molecular/atomic level properties like RMSD, RMSF, radius of gyration, H-bond, Bonding Energy to be legitimate to use in further study.