A new insight into identification of in silico analysis of natural compounds targeting GPR120.

ABSTRACT: G-protein coupled receptor (GPR120) is an omega-3 fatty acid receptor that inhibits macrophage-induced tissue inflammation. Recent studies revealed GPR120 promotes colorectal carcinoma through modulation of VEGF, IL-8, PGE2, and NF-kB expression. However, three-dimensional structure of GPR120 is not yet available in Protein Data Bank (PDB). In the present study, we focused on a 3-D structural model of GPR120 has been constructed using homology modeling techniques. The structural quality of the predicted GPR120 model was verified using Procheck, Whatif, ProSA, and Verify 3D. After this chemical database of natural compounds have been constructed and screened for its druggability using molinspiration server. Molecular docking studies of natural compounds on GPR120 model revealed that silibinin (-?6.87 kcal/mol), withanolide (-?6.19 kcal/mol), limonene (-?6.17 kcal/mol), and cervical (-?6.15 kcal/mol) have shown good docking interactions with active site residues of the target. Active site residues of Arg280, Asp275, and Gly122 showed hydrogen-bonding interactions with predicted compounds. Based on these in silico findings, we proposed that virtual screening of natural compounds against of GPR120 is a novel approach to find potential anti-colorectal cancer therapeutics.

SUBMITTER: Chinthakunta N 

PROVIDER: S-EPMC5951878 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature