alexa In Silco Screening of Parkia biglobosa Fatty Acids as I
ISSN: 2161-0398

Journal of Physical Chemistry & Biophysics
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Research Article

In Silco Screening of Parkia biglobosa Fatty Acids as Inhibitors of Α-Glucosidase, Aldehyde Reductase (ALR1) and Aldose Reductase (ALR2) Enzymes

Adewale A Raji1,2*, Ibironke A Ajayi1, Shafi Ullah Khan2 and Jamshed Iqbal2

1Industrial Unit, Chemistry Department, Faculty of Sciences, University of Ibadan, Ibadan, Nigeria

2Centre for Advanced Drug Research, COMSATS Institute of Information Technology, 22060 Abbottabad, Pakistan

*Corresponding Author:
Adewale A Raji
Industrial Unit, Chemistry Department
Faculty of Sciences, University of Ibadan
Ibadan, Nigeria
Tel: 2348068321449
E-mail: [email protected]

Received Date: April 11, 2017 Accepted Date: May 26, 2017 Published Date: June 01, 2017

Citation: Raji AA, Ajayi IA, Khan SU, Iqbal J (2017) In Silco Screening of Parkia biglobosa Fatty Acids as Inhibitors of Α-Glucosidase, Aldehyde Reductase (ALR1) and Aldose Reductase (ALR2) Enzymes. J Phys Chem Biophys 7: 246. doi: 10.4172/2161-0398.1000246

Copyright: © 2017 Raji AA, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

 

Abstract

Diabetes mellitus is a world health problem with high mortality and morbidity due to the complications; as a result of increased level of glucose concentration. The search for new antidiabetic drugs from natural products has been on increase. Though discovery of drug is time consuming with numerous challenges, therefore, in silico screening is now being used for the preclinical search and development of drugs within limited time. In this study, fatty acids determined from P. biglobosa seeds were screened in silico via molecular docking against α-glucosidase, ALR1 and ALR2 enzymes linked to type 2 diabetes mellitus complications using AutoDock Vina. These enzymes play different roles in glucose metabolism and associated to diabetes complications development. The results obtained from the docking studies revealed that docked ligands (fatty acid) bind firmly to the enzymes with the binding energy in the range of -4.12 Kcal mol-1 to -13.61 Kcal mol-1. Inhibition constant obtained for α-glucosidase was in micromolar and nanomolar for both ALR1 and ALR2 enzymes. Docking analysis showed different orientations of the ligands inside the active pocket of the enzymes, of all the ligands, linoleic acid forms perfect orientation with different amino acid residues of all the enzymes via hydrogen bonding formation when compared to the rest of fatty acids.

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