Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Abstract
A quantum-chemical analysis of the relationships between electronic structure and cytotoxicity, GyrB inhibition, DNA supercoiling inhibition and antitubercular activity of a series of quinoline-aminopiperidine hybrid analogues
Author(s): Andrés Robles-Navarro and Juan S. Gómez-JeriaWe present here the results of the application of a formal method relating the electronic structure of a series of quinoline–aminopiperidine hybrid analogues with cytotoxicity, GyrB inhibition, DNA supercoiling inhibition and anti-tubercular activity. The electronic structure of all molecules was obtained with fully optimized geometries at the B3LYP/6-31G(d,p) level. A common skeleton for all the molecules composed by 29 atoms was employed for the study. Linear multiple regression analysis was employed to find the relationships between the variation of the values of the biological activity and the variation of the numerical values of local atomic reactivity indices belonging to the common skeleton. For the four biological activities we found statistically significant relationships with the electronic structure. The two dimensional pharmacophores summarizing the findings can be taken as a starting point for the synthesis and testing of new molecules.
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Citations : 15261
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