Abstract

QSAR Study Of Fluorovinyloxyacetamide And Its Derivatives With PM3 Parameterization

Author(s): Hemant Kumar Srivastava,Farhan Ahmad Pasha

QSAR study of fluorovinyloxyacetamide has been made with the help of quantum chemical parameters such as absolute hardness (η) and electronegativity (χ). These two parameters have been derived with the help of density functional theory and used to correlate the structural features to the biological activities. The 3D modeling and geometry optimization of all the derivatives have been done with the help of PCMODEL software and semiempirical PM3 calculations performed with the help of WinMOPAC-7.21 software. The absolute hardness provides valuable information due to maximum hardness principle and used in the development of QSAR models. These QSAR models may be used to predict the biological activities of hypothetical derivatives of fluorovinyloxyacetamide.