Abstract

PM3 based quantitative structure activity relationship (QSAR) study on aziridine derivatives

Author(s): P.P.Singh, R.K.Singh, Ritika Jayswal

The QSAR study of aziridine derivatives has been attempted with the help of PM3 calculations. Geometry optimizations of all the compounds have been done with the help of Cache software. The values of heat of formation (Hf), molecular weight (MW), total energy (TE), energy of lowest unoccupiedmolecular orbital (LUMO), electronegativity (), absolute hardness (), global softness (S), chemical potential (µ), electronic energy (EE) and core-core repulsion (CcR) have been evaluated with the help ofMOPAC-2000 software. The QSARmodels have been developed by using values of descriptors in different combinations. The best QSAR model has correlation coefficient value above 0.9 and the combination of descriptors providing the best coefficient values are heat of formation, electronic energy and core-core repulsion.