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KMID : 0614020040190010009
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Journal of Pharmaceutical Sciences (C.N.U.)
2004 Volume.19 No. 1 p.9 ~ p.14
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The prediction of the binding mode and activity for COX-2 inhibitors
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Kim Hye-Jung
Park Kyung-Lae
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Abstract
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The flexible docking studies for 88 selective COX-2 (cyclooxygenase-2) inhibitors belonging to three chemical classes (1.2-diary1 heterocycles, 1,3-diaryl cycloalkanopyrazoles, and diphenyl hydrazides) were conductedusing molecular dynamics. The binding energies calculated from docking were correlated with inhibitory activities by the least-squares fit method. The three chemical classes of inhibitors showed reasonable internal predictability (r2= 0 51, 0.49, and 0.54), but the sulfonyl-containing inhibitors demonstrated distinctively low binding energy compared to the others. The electrostatic interaction energy between the Arg513 of the COX-2 active site and sulfonyl group of the 1,2-diaryl heterocycles seemed to have the responsibility for difference in binding energy.
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KEYWORD
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COX-2 inhibitors, docking, molecular dynamics
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