Graph Theoretical Analysis, Insilico Modeling, Design and Synthesis of Biologically Active Pyrimidines and Quinazolines as Antimicrobial and Antitubercular Agent

摘要

Backround: Twenty four 4-(4-substituted phenyl)-6-(furan-2-yl)-3,4-dihydro pyrimidin- 2(1H)-one,4-(4-substituted phenyl)-6-(furan-2-yl)-3,4-dihydro pyrimidin-2(1H)-thione and 4-substituted phenyl-3,4,5,6,7,8-hexa hydro quinazolin-2(1H)-one, 4-substituted phenyl-3,4,5,6,7,8-hexa hydro quinazoline-2(1H)-thione derivatives were constitute attractive targets for the development of active antimicrobial as well as antimycobacterial agent. Method: Graph Theoretical Analysis was introduced into identified drug target and based on analysis report of human protein NFk-1 chosen as a core drug target. The biologically active compounds were identified by insilico modeling and characterized by spectral and elemental analysis. Results: Among the compounds tested, both electron withdrawing and releasing compounds exhibited significant antibacterial and antifungal activities while unsubstituted compounds also showed notable antifungal activity with reference to standard drug Clotrimazole. Conclusion: The biologically significant compounds carried a p-fluoro atom in the phenyl ring and the observed results concluded the effectiveness of the lead compounds.