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Discovery of Potential Inhibitors of Aldosterone Synthase from Chinese Herbs Using Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Studies
المؤلفون المشاركون
Luo, Ganggang
Lu, Fang
Qiao, Liansheng
Chen, Xi
Li, Gongyu
Zhang, Yanling
المصدر
العدد
المجلد 2016، العدد 2016 (31 ديسمبر/كانون الأول 2016)، ص ص. 1-8، 8ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2016-10-03
دولة النشر
مصر
عدد الصفحات
8
التخصصات الرئيسية
الملخص 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.
نمط استشهاد جمعية علماء النفس الأمريكية (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
نمط استشهاد الجمعية الأمريكية للغات الحديثة (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
نمط استشهاد الجمعية الطبية الأمريكية (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
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-1097686
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
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تقوم هذه الخدمة بالتحقق من التشابه أو الانتحال في الأبحاث والمقالات العلمية والأطروحات الجامعية والكتب والأبحاث باللغة العربية، وتحديد درجة التشابه أو أصالة الأعمال البحثية وحماية ملكيتها الفكرية. تعرف اكثر
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