Insight into molecular dynamics simulation of BRAF(V600E) and potent novel inhibitors for malignant melanoma.

ABSTRACT: BRAF inhibitors have changed the standard therapeutic protocol for advanced or metastatic melanoma which harbored notorious BRAF(V600E) single mutation. However, drug resistance to BRAF inhibitors happens just like other cancer treatment. In this study, we constructed the ideal BRAF(V600E)-modeled structure through homology modeling and introduced the method of structure-based docking or virtual screening from the large compound database. Through certain methods of molecular dynamics simulation, we realized that BRAF(V600E) had quite prominent difference of molecular character or structural variation from the wild-type BRAF protein. It might confer the metamorphic character of advanced melanoma for the patients who harbored BRAF(V600E) mutation. By the methods of ligand-based quantitative

SUBMITTER: Tang HC 

PROVIDER: S-EPMC4412490 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature