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A theoretical study of the inhibition of human 4-hydroxyphenylpyruvate dioxygenase by a series of pyrazalone-quinazolone hybrids | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X

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Abstract

A theoretical study of the inhibition of human 4-hydroxyphenylpyruvate dioxygenase by a series of pyrazalone-quinazolone hybrids

Author(s): Juan S. G├â┬â├ć┬ĺ├â┬é├é┬│mez-Jeria* and Camila Moreno-Rojas

A Density Functional Theory study was carried out to find relationships between the electronic/molecular structure of a group of pyrazalone-quinazolone hybrids and their inhibition of human 4-hydroxyphenylpyruvate dioxygenase (HPPD). The geometries were fully optimized at the B3LYP/6-31G(d,p) level. A statistically significant equation was obtained. The equivalent 2D pharmacophore was built and some atom-site interactions were suggested. The analysis of the equation and the pharmacophore should provide new information about possible substitution sites for an enhancing of the inhibitory activity.


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