IN SILICO EVALUATION OF PYRAZOLE AND TRIAZINE CONTAINING PYRIDOPYRIMIDINES

Abstract

Cancer, seen as one of the highly prevelant life endangering diseases today, is mainly associated with the lifestyle led by the population at risk. The superficial observation seen in cancer is the uncontrollable growth and dispersion of abnormal cells. Statistically, the number of patients who receive chemotherapy has been soaring high, which has drawn attention towards development of more reliable and less toxic cytotoxic agents. In the present work, hybrid structure of pyridopyrimidine substituted with pyrazole and triazine in individual turns is studied. Pyridopyrimidines are ortho fused bicyclic heterocyclic structures constituted by the amalgam of a pyridine and a pyrimidine ring. In silico studies with molecular docking was performed to filter best compounds out the 16 different derivatives. Most of the compounds showed satisfactory results for the in silico screening. In case of docking, among all the screened compounds, 1d, 1o, 2d and 2j showed best affinity towards 2EUF while 1n, 1o, 2g and 2h showed best binding towards 5FWK. On that account, these compounds may have a potential cytotoxic effect and hence could be utilized for further studies and explorations of their properties.