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Online Journal of Bioinformatics ©
Volume 16 (2): 202-225, 2015.
Anti-tuberculosis activity and molecular docking of dihydro-pyrimidinone derivatives
Durga Prasad Beda*1,2 , Girija Sastry Vedula2 , Jayasimha Rayalu Daddam3.
1Department of Pharmaceutical Chemistry, Bhaskar Pharmacy College, Yenkapally, Moinabad, Rangareddy, Telangana, 2Department of Pharmaceutical Chemistry, College of Pharmaceutical Sciences, Andhra University, Vishakapatnam, Andhra Pradesh, 3Department of Biotechnology, JNTUA, Ananthapuram, Andhra Pradesh, India.
Beda PD, Vedula SG, Daddam JR., Anti-tubercularl activity and molecular docking of dihydro-pyrimidinone derivatives, Onl J Bioinform., 16 (2): 202-225, 2015. Various Biginelli compounds (dihydropyrimidinones) were synthesized in high yields under mild, solvent free conditions in a single reaction of 1, 3-dicarbonyl compounds, aldehydes and urea/thiourea with sodium dodecyl sulphate (SDS) as a catalyst. The products were identified by spectral IR, 1HNMR and Mass data and melting point. Dihydropyrimidinones (DHPM) derivatives were evaluated for their in vitro antimycobacterial activity against H37Rv strain using the Alamar blue dye method. Molecular docking GOLD software with the crystal structure of thymidylate kinase (1G3U) was used to evaluate binding mode interaction with an active site. One compound (IV-3), showed antitubercular activity of MIC 6.25µg/mL possibly due to an electron withdrawing chlorine group at C-4 phenyl in dihydropyrimidine ring. These studies suggest that DHPM’s scaffold could be utilized for design of antitubercular agents
Keywords: Dihydropyrimidine, Antimycobacterial, Thymidylate kinase and Docking studies.