Identification of BRAF V600E inhibitors through molecular docking-based virtual screening for the design of Ag(I) and Pt(II) complexes with potential anticancer activity

This study aims to identify potentially sulfonamide-based active inhibitors capable of interacting with the active site of BRAF V600E and to propose the design of new Ag(I) and Pt(II) complexes, combining the properties of the molecules of interest with the intrinsic characteristics of the metals, aiming to enhance therapeutic efficacy. For this purpose, in silico virtual screening tools based on molecular docking were employed, using as a target the X-ray crystallographic structure of BRAF V600E oncogenic mutant in complex with vemurafenib (PDB ID: 3OG7). Five promising molecules were selected based on docking scores from the GOLD software, their interaction profiles with the protein's active site, and the presence of chemical groups enabling coordination with Ag(I) and Pt(II) ions. The results suggest that the identified molecules are promising candidates for the development of new metal-based BRAF V600E inhibitors with potential anticancer activity.