Bioorganic & medicinal chemistry

Elaborate ligand-based modeling and subsequent synthetic exploration unveil new nanomolar Ca 2+/calmodulin-dependent protein kinase II inhibitory leads

R Shahin, MO Taha

Index: Shahin, Rand; Taha, Mutasem O. Bioorganic and Medicinal Chemistry, 2012 , vol. 20, # 1 p. 377 - 400

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Citation Number: 12

Abstract

Ca2+/calmodulin-dependent protein kinase II (CaMKII) has been recently implicated in cardiovascular diseases and hypertension prompting several attempts to discover and optimize new CaMKIIδ inhibitors. Towards this end we explored the pharmacophoric space of 88 CaMKIIδ inhibitors using nine diverse sets of inhibitors to identify high quality pharmacophores. Subsequently, genetic algorithm and multiple linear regression analysis ...