Abstract

QSAR studies of the 2-formylpyridine thiosemicarbazones using topological descriptors

Author(s): P.P.Singh, D.P.Singh

Inhibitors of enzyme reactions have acquired a vast dimension in biochemical research. Derivatives of 2-formylpyridine thiosemicarbazone are reported to act as inhibitor of enzyme ribonucleoside diphosphate reductance (RDR).QSAR study of the above inhibitor has beenmade with the help of topological descriptors. Eleven QSAR models using different combination of descriptors have been developed which have regression coefficient value above 0.8. The combination of descriptors connectivity index (order 1, standard), valence connectivity index (order 0, standard), solvent accessible surface area and molar refractivity provides the best model. Shape index, valence connectivity index and connectivity index (order 1, standard) have been found to be the best descriptors for QSAR models.