Abstrakt

Quantitative structure activity relationship of aroyl-pyrrolylhydroxy-amide derivatives

Tajuddin Khan, SuhailAhmad Khan

In this article we have done QSAR study of ten derivative of Aroyl-Pyrrolyl-Hydroxy-Amide with the help of Quantum chemical parameters. For QSAR prediction, the 3D modeling and geometery optimization of all the compounds have been done with the help of PCModel software using PM3 hamiltonian. TheMOPAC calculations have been performed withWINMOPAC 7.21 software, by applying keywords PM3 Charge=0 Gnorm=0.1, Bonds, Geo-OK, Vectors density. Various QSAR model have been obtained with the help of MLR analysis. Only ten models are reported on the basis of correlation coefficient.Model no. ten has been recognized is the bestmodel on the basis of statistical parameters. This model has been evaluated by molecular weight, total energy, HOMO energy and absolute hardness.