Journal of Applied Bioinformatics & Computational BiologyISSN: 2329-9533

Research Article, J Appl Bioinforma Comput Biol Vol: 6 Issue: 3

Molecular Interactions and Docking Studies of the Phytochemical Constituents of Costus Afer against Therapeutic Targets of Type 2 Diabetes

Tope Gafar Atere1,3, Oluseyi Adeboye Akinloye3, Regina Ngozi Ugbaja3, David Ajiboye Ojo4, Damilohun Samuel Metibemu2,3* and Idowu olaposi Omotuyi2

1Department of Biochemistry, College of Health Sciences, Osun State University, Oshogbo. Nigeria

2Centre for Biocomputing and Drug Development, Adekunle Ajasin University, Akungba-Akoko. Ondo State, Nigeria

3Department of Biochemistry, Federal University of Agriculture, Abeokuta, Nigeria

4Department of Microbiology, Federal University of Agriculture, Abeokuta, Nigeria

*Corresponding Author : Damilohun Samuel Metibemu
Centre for Biocomputing and Drug Development, Adekunle Ajasin University, Akungba-Akoko. Ondo State, Nigeria
Tel: +2348072640512
E-mail:
[email protected]

Received: August 21, 2017 Accepted: October 17, 2017 Published: October 24, 2017

Citation: Atere TG, Akinloye OA, Ugbaja RN, Ojo DA, Metibemu DS, et al. (2017) Molecular Interactions and Docking Studies of the Phytochemical Constituents of Costus afer against Therapeutic Targets of Type 2 Diabetes. J Appl Bioinforma Comput Biol 6:3. doi: 10.4172/2329-9533.1000139

Abstract

Diabetes mellitus continues to exist as one of the world’s commonest chronic diseases, and the incidence of diabetes is presumed to grow steadily. With the associated adverse side effects of some of the current drugs, the management of diabetes mellitus continues to pose serious challenge in the medical field. There is a need for more robust approach to the treatment and management of diabetes and plants with their anti-diabetic potentials are expected to play key roles in the discovery of new and more potent pharmaceuticals that can successfully treat diabetes. Costus afer, a reported anti-diabetic plant was investigated in the present study for its anti-diabetic properties against certain therapeutic target of diabetes. Phytochemical constituents of C. afer were obtained through GC-MS analysis. These phytochemicals were docked into the binding pocket of the therapeutic targets (glycogen phosphorylase, pancreatic alpha-amylase, dipeptidyl peptidase IV (DPPIV), aldose reductase). The docking scores from Autodock vina were validated and the correlation coefficient (R2) graph of the docking scores of ChemBL’s 125 compounds, docked into the human aldose reductase binding pocket against their corresponding pIC50 values gives R2=0.86, while the correlation coefficient graph of the docking scores of 50 compounds from ChemBL, docked into Dipeptidyl peptidase IV binding pocket against their corresponding pIC50 values gives R2=0.92. In the present study, the phytochemical Citronellyl isobutyrate with a binding affinity of -9.1 kcal/mol has the best inhibitory effect on the aldose reductase receptor/enzyme. The drug likeness of Citronellyl isobutyrate being the lead compound was determined through the calculation of its molecular properties. Citronellyl isobutyrate is a promising therapeutic agent in the treatment of type II diabetes and its associated complications.

Keywords: Molecular docking; Virtual High Throughput Screening (vHTS); Citronellyl isobutyrate; Costus afer; Type II diabetes

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