Molecular docking of active compounds from Kepok banana (Musa acuminata x balbisiana) peels extract on the NF- pathway in acne vulgaris

Abstract

This study aimed to analyze the interaction between the active compound from Kepok banana peel extract (KBPE) and several transcription factors in the NF-kb pathway. This is an in silico study. The active compound of KBPE was characterized by LC-HRMS. Molecular docking analysis using software OpenBabel, Hex 8.0, Chimera 1.6.2, Discovery Studio 4.1, LigPlot+ and LigandScout 3.1. The docking molecular targets include NF-kb p65/DNA, NF- p50/p65/DNA, NF-kb p52/RelB/DNA, and NF-kb p50/RelA/DNA. At that target, the compounds that interacted the most were trigonelline, salsolinol, rutin, and rutin. It was concluded that the active compound of KBPE has an affinity for transcription factor molecules in the N-kB pathway. Therefore, KBPE can be an anti-inflammatory candidate in acne vulgaris.