In silico studies on pancreatic lipase and cholesterol esterase inhibitor 2, 6-di-tert-butyl phenol: A novel molecule for Antiobesity
Pandian Srirekha1, Sivaswamy S. Narendar2, Hopper Waheeta1*
1Department of Biotechnology, Faculty of Engineering and Technology, School of Bioengineering, SRM Institute of Science and Technology, Kattankulathur603203, Tamil Nadu, India.
2Synkromax Biotech Pvt. Ltd; 2nd Floor, SIDCO Multi Storeyed Complex, Thirumazhisai, Chennai, 600124, Tamil Nadu, India.
*Corresponding Author E-mail: email@example.com
Online published on 30 April, 2021.
Obesity is considered as one of the most important risk factors for atherosclerosis and associated cardiovascular diseases. Bioactive compounds extracted from plants and microbial sources are increasingly became attractive alternatives to combat these conditions. The present study is an attempt to evaluate the inhibitory activity of 2, 6-di-tert-butylphenol towards pancreatic lipase and cholesterol esterase using in silico docking studies. In silico work was carried out using Autodock 4.2, based on the Lamarckian genetic algorithm principle. The inhibitor has a Binding energy of-4.28Kcal/mol, Inhibition constant 727.08uM and Intermolecular energy as-5.04 Kcal/mol towards pancreatic lipase. Towards cholesterol esterase, the Binding energy of the inhibitor was-5.21 Kcal/mol, Inhibition constant 150.59uM and Intermolecular energy as-6.0Kcal/mol. So, 2, 6-di-tert-butyl phenol could be a potent inhibitor for both pancreatic lipase and cholesterol esterase.
Docking, Virtual screening, Inhibition constant, Binding energy, 2, 6-di-tert-butylphenol.