TITLE:
Molecular Docking of the Inhibitory Activities of Triterpenoids of Lonchocarpus cyanescens against Ulcer
AUTHORS:
Isaiah A. Adejoro, Sodiq O. Waheed, Omolara O. Adeboye, Frederick U. Akhigbe
KEYWORDS:
Ulcer, Molecular Docking, AutoDock Vina, Pymol, Binding Affinity
JOURNAL NAME:
Journal of Biophysical Chemistry,
Vol.8 No.1,
February
28,
2017
ABSTRACT: Ulcer is one of the life threatening diseases. It is an open sore on an external or internal surface of the body caused by a break in the skin or mucous membrane which fails to heal. In this work, specific ligands that are suitable for ulcer have been studied computationally. Docking of the triterpenoids of Lonchocarpus cyanescens with target proteins of PDB codes 1AFC, 1AXM and 2AXM were performed using AutoDock Vina and Pymol for docking and post-docking analysis, respectively. In this study, the triterpenoid ligands with binding affinity/inhibitory constants -7.2/5.21, -6.5/16.99 and -6.2/28.20 for OH, and -6.7/12.12, -6.3/23.82 and -6.1/33.40 for OCH3 were compared with the standard ligands. Our study indicates that the results corresponding to triterpenoid ligands are close to standard ligands.