In-silico Analysis to Determine the Efficient Drug for Malignant Melanoma using Molecular Dynamics

Abstract

To assess an effective medication against BRAF(V600E), the gene which causes melanoma skin cancer, a literature survey was performed and three drugs were identified that are effective melanoma cell inhibitors that induce skin cancer and help patients cure skin cancer. In this analysis we analyzed these three drugs namely Aknadicin as (Drug1) and 16beta-hydroxy-vendolinine-n-oxide as (Drug2) and PID (215) pronounced (1Z)-5-(2-{ 4 - [dimethylamino) ethoxy] phenyl }-5- pyridin -4-yl-1h- imidazol- ylindian-1- oneoxime as (Drug3) using various methodologies and simulation techniques to find out how highly successful these drugs are among them. In this research, we developed the 3D structure of BRAF(V600E) through homology modeling and validated it through Ramachandran plot and verify3D and implemented the method of docking through virtual screening of protein with drug and simulation of molecular dynamics to further suggest the powerful potent novel inhibitors for malignant melanoma management. Obtained a wild form BRAF(V600E) 3D structure and docked protein structure with each drug and continued molecular dynamic simulation by measuring the stability and energy interaction between the protein and these drugs. An RMSD graph displays the drug’s efficacy. Analysis of three different drugs using computational techniques by performing different methodologies of docking, molecular simulation and interaction energy and results of each drug in these methodology, reveals the efficiency of drugs. Based on the results we identify that the Drug3 is a highly effective inhibitor of melanoma among other drugs.