Exploring the possible mechanism of Piper nigrum against PPARγ receptor protein responsible for colorectal cancer

摘要

Peroxisome proliferator - activated receptor gamma (PPAR_γ) is a protein which encoded by pparg gene. The PPAR_γ gene has a heterodimer partner RXRA, the direct or indirect mutation in this RXRA gene is associated with tumor growth resulting into colorectal cancer. The studies have been conducted to explore phytochemical constituents of Piper nigrum possessing anti-cancer properties. The compounds of Piper nigrum were retrieved from pubchem database and screened for their drug-likeness properties followed by Molecular Docking and Molecular Dynamics Simulation studies. Out of 100 phytoconstituents of Piper nigrum only 4 compounds passed Lipinski's rule and drug-likeness rule. The detailed insight of the binding of Campesterol, Cholesterol, Piperine, Linoleic acid compounds showed that Campesterol has minimum binding energy of-8.8 Kcal/mol to the receptor PPAR_γ. This compound was later forwarded for molecular dynamic simulation to 500 ns. The simulation revealed the stability of the compounds within the receptor. The compound reported in the current study can be forwarded for experimental validation and clinical studies.