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QSAR Study Of Neoplastic Drugs Of Triazine Series With The Help Of Quantum Chemical And Energy Descriptors

P.P.Singh, S.Singh,R.B.Srivastava

Quantum chemical descriptors such as chemical potential, electronegativity, eigen values of HOMO, eigen values of LUMO, absolute hardness, global softness and energy descriptors such as heat of formation, total energy, electronic energy, core-core repulsion, based QSAR study of 47 derivatives of triazine have been made with the help of PM3 calculations on Win MOPAC 7.21 software. The 3D modeling and geometry optimization have been done with the same software. The biological activity has been taken from literature. Multi Linear Regression analysis has been made with the help of above descriptors in 36 combinations, out of which 23 combinations have been found to provide successful models, as the predicted activity is very close to observed activity. εHOMO has been noticed as best quantum chemical descriptor and heat of formation, electronic energy and core-core repulsion as best energy descriptors. With the help of these combinations the biological activity of any triazine derivative can be predicted reliably.