In-silico characterization of ECE-1 inhibitors.

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 IC(50) 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 IC(50) 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. Copyright © 2012 Elsevier Ltd. All rights reserved.

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P Ajay Babu, Viswa Teja S S Colluru, Naishitha Anaparthy. In-silico characterization of ECE-1 inhibitors. Computers in biology and medicine. 2012 Apr;42(4):446-57

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PMID: 22245098

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