QSAR STUDIES OF PYRAZOLE DERIVATIVES CONTAINING THIOUREA AS TYROSINE KINASE INHIBITORSAbstract
A QSAR studies on pyrazole derivatives as specific anticancer agents was performed with 37 (32 training + 5 test) compounds. QSAR studies were performed using chemOffice 6.0 software supplied by Cambridge soft. The sketched structures were subjected to energy minimization and then used to calculate the physiochemical properties. The regression analysis was carried out using a computer program called VALSTAT. The best models were selected from the various statistically significant equations. The study revealed that descriptors molecular weight (MW) and Connolly solvent excluded volume (cn sev) reduces the activity, where as molar refractivity (MR) enhances the anticancer activity. The analysis resulted in QSAR equation, which suggests that, n=27, r = 0.9115, r2 = 0.8308, adjusted r2 = 0.8087, standard deviation (std) = 0.0915 and q2 = 0.7644. The results obtained from QSAR studies could be used in designing better anticancer agents among the congeners in future.
Asheesh Singh * and P. K. Singour
Computational & Synthetic Chemistry Division, Department of Pharmaceutical Chemistry, VNS Institute of Pharmacy, Bhopal Madhya Pradesh, India.
05 September, 2016
04 November, 2016
09 November, 2016
01 March, 2017