Phytochemicals From Houttuynia cordata Thunb as Potential Inhibitors of BRAF, MEK, and ERK: Insights From Molecular Docking

Abstract

This study utilized molecular docking techniques to investigate the potential of phytochemical compounds in Houttuynia cordata Thunb. extract as inhibitors of the oncogenic MAPK signaling pathway in melanoma. The docking results revealed that several phytochemical compounds exhibited favorable binding interactions with the BRAF^V600E, MEK, and ERK ATP-binding site. A total of 16 compounds have high affinity (binding energies < −9 kcal/mol) for BRAF^V600E, 13 compounds for MEK-1, 6 compounds for MEK-2, 18 compounds for ERK-1, and 10 compounds for ERK-2. Hesperidin exhibited the lowest binding energy to BRAF^V600E (−10.216 kcal/mol) and ERK-2 (−10.336 kcal/mol). Quercitrin has the lowest binding energy against MEK-1 (−9.963 kcal/mol), 3-hydroxy-β-sitost-5-en-7-one demonstrated the lowest binding energy to ERK-1 (−10.495 kcal/mol), and rutin was best against MEK-2 with a calculated binding energy value of −9.963 kcal/mol. The binding modes of these compounds are compared with the known inhibitors of the oncoprotein targets that showed similar interactions to key amino acid residues indicating their inhibitory potential and are suggested as promising candidates for melanoma treatment.