Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Abstract
A DFT study of the inhibition of human phosphodiesterases PDE3A and PDE3B by a group of 2-(4-(1H-tetrazol-5-yl)-1H-pyrazol-1-yl)-4-(4-phenyl)thiazole derivatives
Author(s): Juan S. Gómez-Jeria and Patricio Cornejo-MartÃÂÂÂnezHere we present the results of the investigation of the relationships between electronic structure and human phosphodiesterases PDE3A and PDE3B inhibition by a group of 2-(4-(1H-tetrazol-5-yl)-1H-pyrazol-1-yl)-4-(4- phenyl)thiazole derivatives. The electronic structure was obtained with Density Functional Theory at the B3LYP/6- 31G(d,p) level after full geometry optimization. Statistically significant equations were obtained for both systems. Both inhibitory processes are orbital-controlled. The associated pharmacophores may provide information for possible modifications of the common skeleton
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