期刊
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
卷 26, 期 3, 页码 267-277出版社
SPRINGER
DOI: 10.1007/s10822-011-9540-z
关键词
E-pharmacophore; Docking; 1,2,3,4-tetrahydropyrimidine; COX-2; Glide XP
资金
- University Grant Commission (UGC), New Delhi [F.37-145/2009]
- ICMR [53/6/2010-BMS]
We present here the Energetic pharmacophore model representing complementary features of the 1,2,3,4-tetrahydropyrimidine for selective cyclooxygenase-2 (COX-2) inhibition. For the development of pharmacophore hypothesis, a total of 43 previously reported compounds were docked on active site of COX-2 enzyme. The generated pharmacophore features were ranked using energetic terms of Glide XP docking for 1,2,3,4-tetrahydropyrimidine scaffold to optimize its structure requirement for COX-2 inhibition. The thirty new 4,5,6-triphenyl-1,2,3,4-tetrahydropyrimidine derivatives were synthesized and assessed for selective COX-2 inhibitory activity. Two compounds 4B1 and 4B11 were found to be potent and selective COX-2 inhibitors. The molecular docking studies revealed that the newly synthesized compounds can be docked into COX-2 binding site and also provide the molecular basis for their activity.
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