DOCKING OF 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL-PYRAZOLE TO CYCLOOXYGENASE-2 USING PLANTS

Stefanus Layli Prasojo, Fajar Agung Dwi Hartanto, Nunung Yuniarti, Zullies Ikawati, Enade Perdana Istyastono

Abstract


The docking protocols to virtually screen selective cyclooxygenase-2 (COX-2) ligands using PLANTS docking software were developed and validated. The crystal structure of 1-phenylsulfonamide-3-trifluoromethyl-5-parabromophenyl-pyrazole (S58) binds to cyclooxygenase-2 (COX-2) was used as the reference structure. The developed protocols could predict the binding pose of S58 to COX-2 accurately (RMSD is 1.2 Ǻ).

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DOI: http://dx.doi.org/10.22146/ijc.605

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Indonesian Journal of Chemistry (Indones. J. Chem) by Department of Chemistry, Universitas Gadjah Mada Yogyakarta is licensed under a Creative Commons Attribution 4.0 International License.

 

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