APPLICATION OF ELECTRON DENSITY AND MOLAR VOLUME AS DESCRIPTORS IN QSAR STUDY OF THE ANTIOXIDANT ACTIVITY OF FLAVONOIDSAbstract
QSAR study of lipid peroxidation (LPO) inhibitory activity of 18 flavonoids belonging to four classes namely flavones, isoflavones, flavonols and flavanones has been made with the help of PM3 calculations and geometry optimizations using CAChe software. Quantum-chemical descriptors were calculated by the same software using MOPAC 2002 engine. Two quantum-chemical descriptors, molar volume (M.V.) and dipole moment (μ) and two new indicator descriptors of electron densities on carbon and oxygen atoms are used for QSAR analysis. The results are highly encouraging as average values of correlation and cross validation coefficient are 0.794 and 0.754. Four QSAR models have high predictive power while one model has average predictability. These models can successfully predict the antioxidant activity of any newly discovered flavonoid which can later be tested in laboratory.
Anil K. Srivastava*, Ratna Gupta , Rajneesh Srivastava and Dinesh K. Mishra
Department of Chemistry, M.L.K. (P.G.) College, Balrampur, Uttar Pradesh, India
10 April, 2012
04 May, 2012
22 July, 2012
01 August, 2012