Virtual screening, pharmacokinetic, and DFT studies of anticancer compounds as potential V600E-BRAF kinase inhibitors.

ABSTRACT:

Objectives

V600E-BRAF kinase is an essential therapeutic target in melanoma and other types of tumors. Because of its resistance to known inhibitors and the adverse effects of some identified inhibitors, investigation of new potent inhibitors is necessary.

Methods

In the present work, in silico strategies such as molecular docking simulation, pharmacokinetic evaluation, and density functional theory (DFT) computations were used to identify potential V600E-BRAF inhibitors from a set of 72 anticancer compounds in the PubChem database.

Results

Five top-ranked molecules (12, 15, 30, 31, and 35) with excellent docking scores (MolDock score ≥90 kcal mol^-1, Rerank score ≥60 kcal mol^-1) were selected. Several potential binding interactions

SUBMITTER: Umar AB 

PROVIDER: S-EPMC9976450 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature