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OJBTM
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.
ABSTRACT
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.