Abstract

IN SILICO MOLECULAR MODELING OF SALICYL HYDRAZONE ANALOGUES AS TROPOMYOSIN KINASE (TRKA) INHIBITORS

Ranjana, Neetu Sharma, Ajeet Singh* and A. K. Srivastava 

Abstract

The quantitative structure activity relationship between molecular structure and biological activity of salicyl - hydrazone analogues has been studied to explore the inherent factors affecting their biological activity. in the present analysis, quantum chemical parameters based on density functional theory, Topological discriptors were calculated at GGA-PW91 level of theory. In this Quantitative structure-activity relationships (QSAR) study, stepwise linear regression (MLR) analysis was used to select significant molecular descriptors. Based on selected descriptors, the significant QSAR models were constructed. . The calculated regression models suggest that the presence of hydroxyl group OH at R1 position enhances the activity and showed better cytotoxicity. Model equations were cross-validated by leave one out (LOO) technique. Based on statistically significant model obtained in the present QSAR analysis, pIC50 value was calculated for new tropomyosin kinase (TrkA) inhibitors.

Keywords: salicyl-hydrazone, QSAR, cytotoxicity, TrkA inhibitor.