A Computational Study to Predict Wound Healing Agents from the Peel of the Mangosteen (Garcinia mangostana L.) Extract

Abstract

This study aimed to identify potentially active compounds from mangosteen peel extracts that heal skin burns and to evaluate their molecular mechanisms. There are about 120 compounds that have been identified in mangosteen peel by datamining, including 60 types of xanthones. The SMILE format of each compound was downloaded from the PubChem database. The compound data was then analyzed for potential anti-inflammatory, antioxidant, and antibacterial activities with PASS SERVER. To prediction mechanisms, firstly, target protein predictions were made with Swiss target prediction and HitPick. Target Protein data was then analyzed by interaction with STRING to determine its molecular mechanism. Further analysis of the shortest pathway was done with Cytoscape. The screening process of fifty compounds, which are predicted to have anti-inflammatory, antioxidant, and antibacterial activities by PASS SERVER. The four highest potency compounds were Smeaxanthone A, Garcinone E, γ-mangosteen, and Gartanin, which were types of xanthone. Based on the result of computational study these four compounds have potential targets prediction related to interleukin 6, epidermal growth factor, and transforming growth factor beta 1, that are involved in the regulation of epithelial cell proliferation which plays a role in the healing process of skin burns.

Keywords

• mangosteen peel
• skin burns
• wound healing
• xanthones
• molecular docking