In Silico Study of Anti-inflammatory Effect of Jicama (Pachyrhizus erosus L., Fabaceae) Tuber Fiber

Wilka Ramadhia, Putra Santoso, Resti Rahayu

Abstract


Uncontrolled inflammation is a serious problem associated with various pathological conditions and must be treated appropriately. Jicama (Pachyrhizus erosus L., Fabaceae) fiber has been shown to exert an immunomodulatory effect and contain bioactive compounds that act as anti-inflammatory. However, the mechanism of jicama fiber in inhibiting the inflammatory signaling pathway is unknown. This study aimed to investigate the ability of bioactive compounds in jicama fiber as anti-inflammatory by molecular docking. The molecular docking was performed using PyRx 0.8 with the Vina algorithm and using BIOVIA Discovery Studio v21.1.0.20298 and PyMOL v1.7.4 to visualize the docking results and to analyze the conformation and interaction of ligands and receptor. This in silico test tethered eight bioactive compounds that have the potential as anti-inflammatory in Jicama fiber as ligands with toll-like receptor-4 (TLR4) as a receptor involved in the inflammatory response. The result demonstrated that Cycloartenol has the lowest binding affinity and the highest number of amino acid residues while interacting with TLR4 as compared to the other ligands namely Dexamethasone (a standard ligand), Stemphol, Astaxanthin, Farnesol, Benzoic Acid, 2.6-Dihydroxibenzoic Acid, Nerolidol, and 9-Octadecenoic Acid. Our recent study revealed that bioactive compounds in jicama fiber particularly Cycloartenol have the potential to inhibit inflammation through the inactivation of TLR4 which is the central signaling system in the inflammatory response.


Keywords


Cycloartenol; inflammation; molecular docking; PyRx; TLR4

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DOI: http://dx.doi.org/10.52155/ijpsat.v36.1.4838

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