Molecular Docking of the Inhibitory Activities of Triterpenoids of <i>Lonchocarpus cyanescens</i>against Ulcer  

作　　者：Isaiah A. Adejoro Sodiq O. Waheed Omolara O. Adeboye Frederick U. Akhigbe 

机构地区：[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

出　　处：《Journal of Biophysical Chemistry》2017年第1期1-11,共11页生物物理化学（英文）

摘　　要：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.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.

关 键 词：ULCER Molecular Docking AUTODOCK VINA Pymol Binding Affinity 

分 类 号：R73[医药卫生—肿瘤]