ATOMIC DESCRIPTORS BASED QSAR STUDY OF CYCLIC UREA DERIVATIVES AS ANTI-HIV DRUG OF PROTEASE INHIBITOR GROUP

Abstract

The use of QSAR has become increasingly helpful in understanding many aspects of chemical -biological interactions in peptidic and non peptidic drug research. With a properly designed and carefully tested programs it has become easy to derive a QSAR model for almost any set of biologically active compounds. In the present study, atomic property -based descriptors are calculated at each active site of the proposed model. The atomic descriptors that have been used are ionisation potential (IP), atom electron density, softness of atom, density distribution function, Fukui function. Semiempirical model PM3 has been used for the calculation and the results obtained by using various MLR equations havebeen analyzed to interpret the biological activity of proposed models.