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

Nagaraju Chinthakunta1, Srinivasulu Cheemanapalli1, Surekha Chinthakunta2

  • 11Bioinformatics Infrastructure Facility, Department of Biochemistry, Sri Krishnadevaraya University, Anantapur, Andhra Pradesh 515003 India.

Network Modeling and Analysis in Health Informatics and Bioinformatics
|May 22, 2018
PubMed

Insights

This study models the 3D structure of G-protein coupled receptor 120 (GPR120), a target in colorectal cancer. Virtual screening identified natural compounds like silibinin as potential therapeutics, offering a new approach for cancer treatment.

Area of Science:

  • Molecular biology
  • Computational chemistry
  • Pharmacology

Background:

  • G-protein coupled receptor 120 (GPR120) is an omega-3 fatty acid receptor involved in inflammation.
  • GPR120 plays a dual role, inhibiting inflammation but promoting colorectal carcinoma via specific molecular pathways.
  • The three-dimensional structure of GPR120 is currently unavailable in the Protein Data Bank (PDB).

Purpose of the Study:

  • To construct a three-dimensional structural model of GPR120 using homology modeling.
  • To screen a database of natural compounds for potential druggability against GPR120.
  • To identify novel therapeutic candidates for colorectal cancer based on GPR120 interactions.

Main Methods:

  • Homology modeling was employed to generate the 3D structural model of GPR120.
  • Structural quality was assessed using Procheck, Whatif, ProSA, and Verify 3D.
  • Virtual screening and molecular docking were performed using the Molinspiration server and identified top-ranking natural compounds.

Main Results:

  • A validated 3D structural model of GPR120 was successfully constructed.
  • Silibinin, withanolide, limonene, and cervical demonstrated significant docking interactions with GPR120 active site residues (Arg280, Asp275, Gly122).
  • Hydrogen-bonding interactions were observed between these natural compounds and key active site residues.

Conclusions:

  • Virtual screening of natural compounds against GPR120 presents a novel strategy for discovering anti-colorectal cancer therapeutics.
  • Identified compounds like silibinin show promise as potential drug leads for targeting GPR120 in cancer therapy.
  • Further in vitro and in vivo studies are warranted to validate these in silico findings.
Keywords:
Colorectal cancerDocking studiesG-protein coupled receptor 120Homology modeling natural compoundsPotential therapeuticsRule of five

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