ArticleCurrent topics in medicinal chemistry2025
Prediction and Validation of Novel BRAF Inhibitor as a Potential Drug Candidate for the Treatment of Colorectal Cancer.
Article in Current topics in medicinal chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
backgroundColorectal cancer (CRC), the world's third leading cause of death, can be caused by a variety of reasons, one of which is a valine-to-glutamate mutation at position 600 in the BRAF gene. Nonetheless, the prognosis of patients with BRAF mutations remains poor, necessitating additional research in this field.
objectiveThis work aims to recognize and validate innovative and effective BRAF inhibitor.
methodsA merged-featured ligand-based pharmacophore model was validated and screened against various external databases. The pharmacokinetic and toxicological characteristics of the 102 hits were analyzed, and the appropriate ligands were docked against BRAF protein. The top four protein-ligand complexes with the lowest binding energies were chosen, and their Molecular Dynamic (MD) simulation studies were accomplished.
resultsThe finest complex selected has a Root Mean Square Deviation (RMSD) value of 2.229A
conclusionThis work thus proposes 3-(6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbonyl)-N- (2-methoxyphenyl)benzenesulphonamide as a potential BRAF V600E inhibitor for the CRC treatment.
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