In-silico characterization of ECE-1 inhibitors

被引：4

作者：

Babu, P. Ajay ^{[1
]}

Colluru, Viswa Teja S. S. ^{[2
]}

Anaparthy, Naishitha ^{[3
]}

机构：

[1] RG Biosci, Visakhapatnam, Andhra Pradesh, India

[2] Univ Wisconsin, Cellular & Mol Biol Program, Madison, WI USA

[3] SUNY Stony Brook, Mol & Cellular Biol Program, Stony Brook, NY 11794 USA

来源：

COMPUTERS IN BIOLOGY AND MEDICINE | 2012年 / 42卷 / 04期

关键词：

Endothelin; Endothelin converting enzyme; ECE-1; Atherosclerosis; In-silica characterization; Docking; Inhibition; TSAR; Molegro virtual docker; ENDOTHELIN-CONVERTING ENZYME-1; RELEASE;

D O I：

10.1016/j.compbiomed.2011.12.013

中图分类号：

Q [生物科学];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Atherosclerosis is the primary cause of CAD and cerebrovascular disease. Endothelin (ET)-1 is a vasoconstrictive peptide implicated in Atherosclerosis pathology. Endothelin-converting enzyme (ECE) is a membrane metalloprotease that generates endothelin. Reported inhibitors of ECE-1 and their IC50 values were retrieved from literature and their structures were docked with the parent protein using the Molegro virtual docker. The obtained MolDock scores of each of the compounds are hereby reported and are subject to graphical analysis in conjunction with their respective IC50 values to characterize potent inhibitors. A search was then run in the ZINC database for compounds with similar properties. Potent inhibitors with higher Dock scores and better Ranking were isolated and are reported. (c) 2012 Elsevier Ltd. All rights reserved.

引用

页码：446 / 457

页数：12

共 30 条

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