Molecular Docking of the Inhibitory Activities of Triterpenoids of <i>Lonchocarpus cyanescens</i>against Ulcer
Molecular Docking of the Inhibitory Activities of Triterpenoids of <i>Lonchocarpus cyanescens</i>against Ulcer作者机构：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
出 版 物：《Journal of Biophysical Chemistry》 (生物物理化学（英文）)
年 卷 期：2017年第8卷第1期
页 面：1-11页
学科分类：1002[医学-临床医学] 100214[医学-肿瘤学] 10[医学]
主 题：Ulcer Molecular Docking AutoDock Vina Pymol Binding Affinity
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.
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