Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA

Non-peptidic thrombin inhibitors (TIs; 177 compounds) with diverse groups at motifs P(1) (such as oxyguanidine, amidinohydrazone, amidine, amidinopiperidine), P(2) (such as cyanofluorophenylacetamide, 2-(2-chloro-6-fluorophenyl)acetamide), and P(3) (such as phenylethyl, arylsulfonate groups) were st...

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Veröffentlicht in:PLoS One
Hauptverfasser: Mena-Ulecia, Karel, Tiznado, William, Caballero, Julio
Format: Artigo
Sprache:Inglês
Veröffentlicht: Public Library of Science 2015
Schlagworte:
Research Article
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4657979/
https://ncbi.nlm.nih.gov/pubmed/26599107
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0142774
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