Studies on Molecular Docking of Moringa Oleifera Leaf Phytochemical Constituents on Alpha Glucosidase, Alpha Amylase and Dipeptidyl Peptidase
Arvin Nwakulite
Department of Medical Laboratory Science, Madonna University, Elele, Rivers State, Nigeria.
Emmanuel Ifeanyi Obeagu *
Department of Medical Laboratory Science, Madonna University, Elele, Rivers State, Nigeria and Department of Medical Laboratory Science, Imo State University Owerri, Imo State, Nigeria.
H. U. Nwanjo
Department of Medical Laboratory Science, Imo State University Owerri, Imo State, Nigeria.
D. C. Nwosu
Department of Medical Laboratory Science, Imo State University Owerri, Imo State, Nigeria.
I. N. Nnatuanya
Department of Medical Laboratory Science, Madonna University, Elele, Rivers State, Nigeria.
Richard Eze
Department of Medical Laboratory Science, Madonna University, Elele, Rivers State, Nigeria.
Getrude Uzoma Obeagu
Department of Nursing Science, Ebonyi State University, Abakaliki, Nigeria.
C. C. N. Vincent
Department of Nursing Science, Imo State University, Owerri, Imo State, Nigeria.
Chukwudi Ofodile Amaechi
Department of Medical Laboratory Science, Nnamdi Azikiwe University, Nnewi Campus, Nnewi, Anambra State, Nigeria.
Chukwuma J. Okafor
Vivian Ezeoru
Department of Medical Laboratory Science, Nnamdi Azikiwe University, Nnewi Campus, Nnewi, Anambra State, Nigeria.
Ufuoma Chukwuani
Department of Medical Laboratory Science, Igbinedion University, Okada, Edo State, Nigeria.
Mathew E. Adu
Department of Medical Laboratory Science, University of Benin, Edo State, Nigeria.
*Author to whom correspondence should be addressed.
Abstract
Moringa oleifera leaf have been used for treatment of diabetes, in this work we studied pancreatic gene expression, trace elements, enzymatic antioxidants, kidney injury biomarkers in streptozocin induced diabetic rats treated with M. oleifera leaf powder and molecular ducking of M. oleifera leaf ethanolic, ethyl acetate, hexane and aqueous extracts phytochemicals into protein bank, focusing on the ligands that possesses inhibitory affinity closer to the co-crystalline ligands of alpha amylase, alpha glucosidase and dipeptidyl peptidase-4, for detection of active polyphenols that aid glucose reduction. Molecular docking methods used for predicting binding modes to proteins and energies of ligands [1]. Using the Autodock vina program compiled under Ubuntu 14.04 LTS, the compounds were docked into the target protein to get the respective binding affinity. The proteins were viewed on pymol to show the amino acid sequence and the co-crystallized ligandsStevioside Stigmaste, γ-Sitosterol and Campesterol has affinity energy (-6.893,-5.500, -5.294, -5.260) respectively, close to the co-ligand of α-amylase (-7.811). 2-Butyloxycarbonyloxy-1 has affinity energy (-5.583) closer to the co-ligand of DPP-4 (-6.102). Butanoic acid has affinity energy (-4.239) close to the co-ligand of α-glucosidase (-6.488). Ethanolic and ethyl acetate extract contains 24 compounds; hexane extract contains 22 compounds while aqueous extract contains only 6 compounds.
Keywords: Molecular docking, moringa oleifera leaf, phytochemical constituents, alpha glucosidase, alpha amylase, dipeptidyl peptidase