Abstract

QUANTUM CHEMICAL PARAMETER IS A PREDICTIVE TOOL OF MAXIMAL INHIBITORY CONCENTRATION OF PHENOL DERIVATIVES

A.K.R.Khan

Abstract

The quantitative structure activity relationship models of twenty five phenol derivatives have been made with the help of quantum chemical, topological and geometerical parameters. The molecular modeling and geometry optimization have been carried out with CAChe Pro software. The calculations of topological and quantum chemical parameters have been done by MOPAC2007. The calculations of geometrical parameters have been done by DRAGON-5. The statistical parameters are calculated by STATISTICA and SSP software. This study indicates that the quantum chemical parameters better predict the half maximal inhibitory concentration (IC50) phenol derivatives as indicated by correlation coefficient (0.938037), standard error (0.0747), standard error of estimation (0.1920), p value (0.0000), t value (10.6138), and degree of freedom(0.8231).

Keywords: phenol, t value, p value.