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Discovery of Potential Inhibitors of Aldosterone Synthase from Chinese Herbs Using Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Studies
Joint Authors
Luo, Ganggang
Lu, Fang
Qiao, Liansheng
Chen, Xi
Li, Gongyu
Zhang, Yanling
Source
Issue
Vol. 2016, Issue 2016 (31 Dec. 2016), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2016-10-03
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
Aldosterone synthase (CYP11B2) is a key enzyme for the biosynthesis of aldosterone, which plays a significant role for the regulation of blood pressure.
Excess aldosterone can cause the dysregulation of the renin-angiotensin-aldosterone system (RAAS) and lead to hypertension.
Therefore, research and development of CYP11B2 inhibitor are regarded as a novel approach for the treatment of hypertension.
In this study, the pharmacophore models of CYP11B2 inhibitors were generated and the optimal model was used to identify potential CYP11B2 inhibitors from the Traditional Chinese Medicine Database (TCMD, Version 2009).
The hits were further refined by molecular docking and the interactions between compounds and CYP11B2 were analyzed.
Compounds with high Fitvalue, high docking score, and expected interactions with key residues were selected as potential CYP11B2 inhibitors.
Two most promising compounds, ethyl caffeate and labiatenic acid, with high Fitvalue and docking score were reserved for molecular dynamics (MD) study.
All of them have stability of ligand binding which suggested that they might perform the inhibitory effect on CYP11B2.
This study provided candidates for novel drug-like CYP11B2 inhibitors by molecular simulation methods for the hypertension treatment.
American Psychological Association (APA)
Luo, Ganggang& Lu, Fang& Qiao, Liansheng& Chen, Xi& Li, Gongyu& Zhang, Yanling. 2016. Discovery of Potential Inhibitors of Aldosterone Synthase from Chinese Herbs Using Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Studies. BioMed Research International،Vol. 2016, no. 2016, pp.1-8.
https://search.emarefa.net/detail/BIM-1097686
Modern Language Association (MLA)
Luo, Ganggang…[et al.]. Discovery of Potential Inhibitors of Aldosterone Synthase from Chinese Herbs Using Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Studies. BioMed Research International No. 2016 (2016), pp.1-8.
https://search.emarefa.net/detail/BIM-1097686
American Medical Association (AMA)
Luo, Ganggang& Lu, Fang& Qiao, Liansheng& Chen, Xi& Li, Gongyu& Zhang, Yanling. Discovery of Potential Inhibitors of Aldosterone Synthase from Chinese Herbs Using Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Studies. BioMed Research International. 2016. Vol. 2016, no. 2016, pp.1-8.
https://search.emarefa.net/detail/BIM-1097686
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1097686