New flavone-based arylamides as potential V600E-BRAF inhibitors: Molecular docking, DFT, and pharmacokinetic properties.

ABSTRACT:

Objectives

The V600E-BRAF protein kinase is an attractive and essential therapeutic target in melanoma and other tumors. However, because of its resistance to the known inhibitors and side effects of some identified inhibitors, new potent inhibitors need to be identified.

Methods

In the present work, in silico strategies such as the molecular docking simulation, DFT (Density-Functional-Theory) computations, and pharmacokinetic evaluation were used to determine potential V600E-BRAF inhibitors from a set of 31 synthesized novel flavone-based arylamides.

Results

The docking result demonstrated that four compounds (10, 11, 28, and 31) had acceptable docking scores (MolDock score of -167.523 kcal mol^-1, -158.168 kcal mol^-1, -160.581 kcal mol^-1

SUBMITTER: Umar AB 

PROVIDER: S-EPMC10025095 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature