Qsar Study On Dipeptide Ace Inhibitors


Oleg UrsuMarinela DonGabriel KatonaLorentz JantschiMircea V. Diudea


Abstract

carpathian_2004_20_275_280_abstract

Full PDF

carpathian_2004_20_275_280

Quantitative Structure-Activity Relationships (QSARs) establish a mathematical relation between the biological activity of chemical compounds and their molecular structure. They provide quantitative models aimed to accurately predict a certain activity from the structural attributes. This topic has become a well-delimited branch in chemistry and was favored by the progress in computer science. Cluj property indices are used for modeling the ACE inhibition biological activity of a set of 58 dipeptides, taken from the literature. Description of dipeptide molecules is made by using the fragmental property Cluj indices. Four models were taken into consideration: two of them topological (dense topological and rare topological) and two others geometric (dense geometric and rare geometric). In these models, a weak dependence on distance for the potential function (gravitational and Coulombian), in uniform field, and a strong dependence on distance for the potential, that generates a non-uniform field, were considered. The indices are calculated as local descriptors of some fragments of the molecule and, a global index is then obtained by summing the fragmental contributions. The statistics were performed by STATISTICA software package. The results are compared to those reported in some previous works.

Additional Information

Author(s)

Diudea, Mircea V., Don, Marinela, Jantschi, Lorentz, Katona, Gabriel, Ursu, Mihail