Open AccessStudies on Molecular Docking of Moringa Oleifera Leaf Phytochemical Constituents on Alpha Glucosidase, Alpha Amylase and Dipeptidyl Peptidase
Author(s) -
Arvin Nwakulite,
Emmanuel Ifeanyi Obeagu,
HU Nwanjo,
D. C. Nwosu,
I. N. Nnatuanya,
Richard Eze,
Getrude Uzoma Obeagu,
C. C. N. Vincent,
Chukwudi Ofodile Amaechi,
Chukwuma J. Okafor,
Vivian Chinenye Ezeoru,
Ufuoma Chukwuani,
Mathew E. Adu
Publication year - 2021
Publication title -
journal of pharmaceutical research international
Language(s) - English
Resource type - Journals
ISSN - 2456-9119
DOI - 10.9734/jpri/2021/v33i28a31527
Subject(s) - chemistry , phytochemical , docking (animal) , moringa , alpha amylase , protein data bank (rcsb pdb) , ligand (biochemistry) , biochemistry , ethyl acetate , stereochemistry , enzyme , amylase , food science , receptor , nursing , medicine
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.