Molecular Docking and Dynamic Studies of Bioactive Compounds from Triticum Aestivum(L.) Against Obesity Enzymes

Author(s)

Muthukrishnan, M.S., Isaiarasu, R.I.

Author's Affiliation

Abstract

In this work, we hypothesize that the reason could be because of the inhibition of obesity associated enzymes by the Wg derived phytochemicals. Molecular docking was used to explore the efficacy of Wg components to inhibit the key enzymes related with obesity; pancreatic lipase and Protein tyrosin phosphatase 1B. Autodock4.0 molecular docking software that applies Lamarckian Genetic Algorithm was used. The ligand structures were retrieved from pdbe database. Based on this analysis, it has been found compound I- 1-(4,6-dimethoxy- pyrimidin -2-yl)-3-(2-(2-fluoro -1- hydroxyl-propyl)-benzyl)-urea and compound II- 2,2-dimethyl-7-propyl-chroman-3-ol could be used to reduce fat absorption in obese persons. The compounds were screened for inhibition of PTP 1B and Pancreatic lipase protein, a lipid biomarker, by molecular docking and dynamic studies. Both the compound I and II may be a potent inhibitor of PTP 1B  because it exhibited minimum binding -6.06 and -5.56 kJ mol−1 and docking 35.97 and 84.50 uM energy, respectively. For PL, the compounds show -5.79 and -5.57 kJ mol−1 as binding energy. Molecular dynamics studies revealed that Wg compounds had minimum potential energy with the target protein. In order to understand the mechanism of ligand binding and to identify potent PTP 1B and PL inhibitors, a study involving molecular docking and virtual screening have been performed. It can be concluded that these phytochemicals or their derivatives can be used for further in-vitro and in-vivo studies to design valuable drugs.

Keywords

Wheat grass, Obesity, PL, PTP 1B, Autodock Bilayer

Cite This Article

Muthukrishnan, M.S., Isaiarasu, R.I. (2016). Molecular Docking and Dynamic Studies of Bioactive Compounds from Triticum Aestivum(L.) Against Obesity Enzymes, International Journal for Pharmaceutical Research Scholars (IJPRS), 5(3), 54-62.