In silico identification of natural compounds from virgin coconut oil as potential ligand peroxisome proliferator-activated receptor-gamma as preventive food leads against colitis

Abstract

Ulcerative colitis (UC) is an inflammation of the large intestine characterized by diarrhea with blood. UC has a more extensive manifestation in children. Current therapy has not given satisfactory results. This is the basis for the need for preventive therapy to reduce the morbidity and mortality of UC in children. Virgin coconut oil (VCO) is a viable dietary supplement option due to its ability to act as a peroxisome proliferator-activated receptor (PPAR) ligand, inhibiting the release of pro-inflammatory cytokines. The aim of this study was to determine natural compounds from VCO that have the potential to prevent colitis using a docking-based virtual screening approach. Quantitative structure-activity relationship analysis was used to find out how similar the input compounds and the database were. Docking is done using AutoDockTools 1.5.6. The algorithm used is the Lamarckian Genetic Algorithm (4.2). PPAR-gamma (PPAR-γ) was used as the target protein in a complex with rosiglitazone (ID PDB: 7AWC). PyMol 2.5.1 was used to prepare and visualize three-dimensional data, and the amino acid interactions were visualized using Discovery Studio 2021 Clients. It was found that linoleic acid and oleic acid in VCO have anti-inflammatory effects with predictive values of 0.73 and 0.614, respectively, and that they stop tumor necrosis factor (TNF) expression with predictive values of 0.751 and 0.724. The result of molecular docking showed that the VCO compound was able to interact with the same residue as the control. VCO reduces inflammation by acting as a PPAR-γ and TNF expression inhibitor.