Author(s): Srirekha Pandian, S. Narendar Sivaswamy, Waheeta Hopper


DOI: 10.5958/0974-360X.2021.00133.5   

Address: Srirekha Pandian1, S. Narendar Sivaswamy2, Waheeta Hopper1*
1Department of Biotechnology, School of Bioengineering, Faculty of Engineering and Technology, SRM Institute of Science and Technology, Kattankulathur 603203, Tamil Nadu, India.
2Synkromax Biotech Pvt. Ltd
2nd Floor, SIDCO Multi Storeyed Complex, Thirumazhisai, Chennai 600124, Tamil Nadu, India.
*Corresponding Author

Published In:   Volume - 14,      Issue - 2,     Year - 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.

Cite this article:
Srirekha Pandian, S. Narendar Sivaswamy, Waheeta Hopper. In silico studies on pancreatic lipase and cholesterol esterase inhibitor 2,6-di-tert-butyl phenol: A Novel molecule for Antiobesity. Research J. Pharm. and Tech. 2021; 14(2):763-768. doi: 10.5958/0974-360X.2021.00133.5

Srirekha Pandian, S. Narendar Sivaswamy, Waheeta Hopper. In silico studies on pancreatic lipase and cholesterol esterase inhibitor 2,6-di-tert-butyl phenol: A Novel molecule for Antiobesity. Research J. Pharm. and Tech. 2021; 14(2):763-768. doi: 10.5958/0974-360X.2021.00133.5   Available on:

1.    Panwar. U. Singh S. K.  Identification of novel pancreatic lipase inhibitors using structure based virtual screening, docking and simulations studies. Endocr. Metab. Immune. Disor. Drug. Targets., 2019;19(4): 449-457.
2.    Rahul B., Kamlesh B, Bhutan. K. i. Pancreatic lipase inhibitors from natural sources: unexplored potential. Drug Discovery Today. 2007; 12: 879-89
3.    Kuan Y. C., Chang S.S, Calvin Y.C, In Silico Identification of Potent Pancreatic Triacylglycerol Lipase Inhibitors from Traditional Chinese Medicine. Plos One. 2012; 7: e43932.
4.    Pradipta T., Praful. R., . Malcolm.M , Shashikant P, Saji G. A new pancreatic lipase inhibitor produced by a streptomyces sp.MTCC 5219. International Conference on Life Science and Technology, IACSIT Press, Singapore. 2011; 3:7-10.
5.    Nguyen T., Delalande.O, Rouaud. I, Ferron. S, Chaillot. R, Pedeux. L and Tomasi. S. tert- Butylphenolic Derivatives from Paenibacillus odorifer - A Case of Bioconversion. Molecule. 2018; 23(8): 1951.
6.    Migliore.M and Coppede .F. Environmental-induced oxidative stress in neurodegenerative disorders and aging. Mutation Research. 2009; 674(1-2): 73–84.
7.    Rajalakshmi. M.R. Sindhu.A,. Preminary phytochemical screening and antioxidant activity of an ayurvedic formulation: Balarishtam. International Journal of Research in Ayurveda and Pharmacy. 6: 1645-1647.
8.    Sandip, N. B and Dhrubo, J. S. Bioreceptor Platform: A Macromolecular Bed for Drug Design, Asian Journal of Research in Chemistry.2010;3(4): 812-820
9.    Subramaniam, S and Sangeetha, D. Identification of New Inhibitor against Mycobacterium tuberculosis using structure-based Drug Designing and Docking Studies, Research Journal of Pharmacognosy and Phytochemistry. 2017;9(3): 173-176.
10.    Ramjith U.S. and Shahin M. Molecular Docking Study of Novel Imidazo [2,1-b]-1,3,4 thiadiazole derivatives, Research Journal of Pharmacy and Technology.2013;6(6): 688-694.
11.    Sindhu, T. J, Arathi, K. N, Akhila, D, Aswathi, T. A, Noushida, M, Midhun,M and Sajil S.K. Synthesis, Molecular Docking and Antibacterial Studies of Novel Azole derivatives as Enoyl ACP Reductase Inhibitor in Escherichia coli, Asian Journal of Research in Pharmaceutical Sciences.2019;9(3): 174-180.
12.    Otuokere I.E, Amaku F.J and Alisa C.O. n Silico Geometry Optimization, Excited – State Properties of (2E) N Hydroxy-3-[3-(Phenylsulfamoyl) Phenyl] prop-2-Enamide (Belinostat) and its Molecular Docking Studies with Ebola Virus Glycoprotein, Asian Journal of Pharmaceutical Research.2015;5(3): 131-137.
13.    Siva Kumar, R , Shaik, N.B, Nallasivan , P .K , Sam Solomon, W.D and Venkatnarayanan, R. Computer Aided Docking Studies on Antiviral Drugs for Bird Flu, Asian Journal of Research in Chemistry. 2010; 3(2): 370-373.
14.    Navjot, K, Monika, Kulwinder, S, 3D-QSAR and Molecular Docking Studies of N-(2-Aminophenyl)-Benzamide Derivatives as Inhibitors of HDAC2, Research Journal of Pharmacy and Technology.2014;7(7): 760-770.
15.    Jorgensen W.L. The many roles of computation in drug discovery. Science. 2004; 5665(303): 1813–1818.
16.    Sandeep Reddy C.H, Sree Kumar Reddy G., Manoj Kumar Mahto, Pavan K and Chaitanya, K. R. Insilico Design and Discovery of Some Novel Ache Inhibitors for Treatment of Alzheimer’s Disorder, Research Journal of Pharmacy and Technology. 2012;5(3): 424-427.
17.    Manojkumar, R. Pand Ganatra, S. H. In-silico Inhibition Studies of Phenothiazine Based Compounds on Quinolinic Acid Phosphoribosyltransferase (1QPQ) Enzyme as A Potent Anti-Tuberculosis Agent. Asian Journal of Research in Chemistry.2011; 4(6): 990-996.
18.    Gohlke .H, Klebe. G. Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors. Angew Chem. Int. Ed. Engl. 2002; 41(15): 2644–2676.
19.    Lyne P.D, Structure-based virtual screening an overview. Drug Discov. Today. 2002; 7(20): 649–657.
20.    Stahura F.L, Bajorath. J, Virtual screening methods that complement HTS. Comb. Chem. High Throughput Screen. 2004; 7(4): 259–269.
21.    Bailey D., Brown D. High-throughput chemistry and structure-based design: survival of the smartest. Drug Discov Today. 2001; 6(2): 57–59.
22.    Ranganadha, R.A, Venkateswarulu, T.C., John Babu, D Shyamala Devi, N. Homology Modeling, Simulation and Docking Studies of Tau-Protein Kinase, Research Journal of Pharmacy and Technology. 2014; 7(3): 376-388.
23.    Brooijmans.N, Kuntz I.D. 'Molecular recognition and docking algorithms'. Annual Review of Biophysics and Biomolecular Structure. 2003; 32: 335-373.
24.    Hetenyi. C, Van der Spoel. D, 'Blind docking of drug-sized compounds to proteins with upto a thousand residues. FEBS Letters. 2006; 580(5): 1447-1450.
25.    Terzyan S., Wang C.S, Downs D., Hunter. B., Zhang X.C. Crystal structure of the catalytic domain of human bile salt activated lipase. Protein Sci. 2000;9(9): 1783-90.
26.    Hermoso. J, Pignol D, Kerfelec, B, Crenon I, Chapus C, Fontecilla-Camps J C. Lipase activation by nonionic detergents. The crystal structure of the porcine lipase-colipase-tetraethylene glycol monooctyl ether complex. J Biol Chem. 1996; 271(30): 18007-16.
27.    Lu. Y, Wang, Y, Xu. Z, Yan. X, Luo.  X, Jiang. H and Zhu.W, 'C-XH contacts in biomolecular systems: how they contribute to protein-ligand binding affinity'. Journal of Physical Chemistry. 2009; 113(37): 12615-12621.
28.    Desiraju G. R. 'C-H---O and other weak hydrogen bonds. From crystal engineering to virtual screening'. Chemical communications (Cambridge). 2005; 28(24): 2995-3001.
29.    Wilkinson A.J, Fersht A.R, Blow D.M and Winter. G,. 'Site-directed mutagenesis as a probe of enzyme structure and catalysis: tyrosyl-tRNAsynthetase cysteine-35 to glycine-35 mutation'. Biochemistry. 1983; 22(15): 3581-3586.
30.    Wilkinson A.J, Fersht. A. R., Blow D.M, Carter. P and Winter. G. 'A large increase in enzyme-substrate affinity by protein engineering'. Nature.1984; 307(5947): 187-188.

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