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Molecular Docking of the Inhibitory Activities of Triterpenoids of <i>Lonchocarpus cyanescens</i> against Ulcer
Department of Chemistry, University of Ibadan, Ibadan, Nigeria
Department of Chemistry and Biochemistry, Faculty of Science, University of Porto, Porto, Portugal
Department of Chemistry, Emmanuel Alayande College of Education, Oyo, Nigeria
Department of Chemistry, University of Ibadan, Ibadan, Nigeria
- 1 Department of Chemistry, University of Ibadan, Ibadan, Nigeria
- 2 Department of Chemistry and Biochemistry, Faculty of Science, University of Porto, Porto, Portugal
- 3 Department of Chemistry, Emmanuel Alayande College of Education, Oyo, Nigeria
- 4 Department of Chemistry, University of Ibadan, Ibadan, Nigeria
Journal of Biophysical Chemistry·Volume 08 (2017)·Pages 1–11·Published 28 February 2017·DOI10.4236/jbpc.2017.81001
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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 OCH 3 were compared with the standard ligands. Our study indicates that the results corresponding to triterpenoid ligands are close to standard ligands.
KeywordsUlcerMolecular DockingAutoDock VinaPymolBinding Affinity
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