Abstract:
: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.
journal_name
Biomed Res Intjournal_title
BioMed research internationalauthors
Luo G,Lu F,Qiao L,Chen X,Li G,Zhang Ydoi
10.1155/2016/4182595subject
Has Abstractpub_date
2016-01-01 00:00:00pages
4182595eissn
2314-6133issn
2314-6141journal_volume
2016pub_type
杂志文章abstract::Background. Findings on the association between posttransplant anemia (PTA) and mortality in posttransplant patients are scarce. This study explored whether PTA shortly after kidney transplantation (KT) predicts mortality at up to 10 years' follow-up, stratified for chronic kidney disease (CKD) stages. Methods. PTA wa...
journal_title:BioMed research international
pub_type: 杂志文章
doi:10.1155/2017/6987240
更新日期:2017-01-01 00:00:00
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pub_type: 杂志文章,随机对照试验
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pub_type: 临床试验,杂志文章
doi:10.1155/2014/236486
更新日期:2014-01-01 00:00:00
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journal_title:BioMed research international
pub_type: 杂志文章,评审
doi:10.1155/2014/989175
更新日期:2014-01-01 00:00:00
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doi:10.1155/2020/1989817
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pub_type: 杂志文章
doi:10.1155/2013/853083
更新日期:2013-01-01 00:00:00
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pub_type: 杂志文章
doi:10.1155/2014/871576
更新日期:2014-01-01 00:00:00
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journal_title:BioMed research international
pub_type: 杂志文章
doi:10.1155/2015/857628
更新日期:2015-01-01 00:00:00
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pub_type: 杂志文章
doi:10.1155/2015/615865
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pub_type: 杂志文章
doi:10.1155/2015/401357
更新日期:2015-01-01 00:00:00
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pub_type: 杂志文章
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更新日期:2017-01-01 00:00:00
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pub_type: 杂志文章,随机对照试验
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journal_title:BioMed research international
pub_type: 杂志文章
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pub_type: 杂志文章
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pub_type: 杂志文章
doi:10.1155/2015/745410
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pub_type: 杂志文章
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