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

Network Modeling and Analysis in Health Informatics and Bioinformatics
Nagaraju ChinthakuntaSuresh Kumar Chitta

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 potent...Continue Reading

References

Mar 5, 1992·Nature·R LüthyD Eisenberg
Mar 1, 1990·Journal of Molecular Graphics·G Vriend
Sep 1, 1993·Protein Science : a Publication of the Protein Society·C Colovos, T O Yeates
Sep 1, 1997·Nucleic Acids Research·S F AltschulD J Lipman
Oct 3, 1999·Physiological Reviews·A J Morris, C C Malbon
Dec 11, 1999·Nucleic Acids Research·H M BermanP E Bourne
Mar 14, 2000·Archives of Medical Research·A Ulloa-AguirreP M Conn
Oct 18, 2001·Journal of Chemical Information and Computer Sciences·T I OpreaP D Leeson
Jul 2, 2003·Cellular Signalling·Gunnar Schulte, Bertil B Fredholm
Nov 3, 2004·Nature Reviews. Drug Discovery·Douglas B KitchenJürgen Bajorath
Jun 28, 2005·Nucleic Acids Research·Roman A LaskowskiJanet M Thornton
Dec 31, 2005·Nucleic Acids Research·Tiziana CastrignanòAnna Tramontano
Jul 18, 2006·Nucleic Acids Research·Mark V BerjanskiiDavid S Wishart
Jan 26, 2007·Nature Reviews. Cancer·Robert T Dorsam, J Silvio Gutkind
Dec 18, 2009·Anti-cancer Agents in Medicinal Chemistry·Catherine Wing Ying CheungDavid Lawrence Nicol
Jan 5, 2011·Nature Reviews. Drug Discovery·Rosamaria Lappano, Marcello Maggiolini
Feb 22, 2012·Nature·Atsuhiko IchimuraPhilippe Froguel
Jan 15, 2014·Nature·Gustavo FenaltiRaymond C Stevens
Mar 13, 2014·World Journal of Gastroenterology : WJG·Roberta BertorelleAnita De Rossi

❮ Previous
Next ❯

Citations

Mar 21, 2020·Journal of Biomolecular Structure & Dynamics·Selvaraj Alagu LakshmiShunmugiah Karutha Pandian
Apr 13, 2021·Journal of Medicinal Chemistry·Gabriele CarulloAntonella Brizzi
May 21, 2021·Frontiers in Pharmacology·Akash SaggamBhushan Patwardhan

❮ Previous
Next ❯

Methods Mentioned

BETA
X-ray
NMR

Software Mentioned

Auto Dock
Whatif
Errat
pdb viewer
ClustalX
Predictor
AutoDock
ADT
ProSA
BLASTp

Related Concepts

Related Feeds

Arterial-Venous in Development & Disease

Arterial-venous development may play a crucial role in cardiovascular diseases. Here is the latest research.