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

https://doi.org/10.22146/ijc.21441

Stefanus Layli Prasojo(1), Fajar Agung Dwi Hartanto(2), Nunung Yuniarti(3), Zullies Ikawati(4), Enade Perdana Istyastono(5*)

(1) Sekolah Tinggi Ilmu Farmasi “Yayasan Pharmasi”, Semarang
(2) Molecular Modeling Research Center “MOLMOD.ORG” (www.molmod.org), Yogyakarta
(3) Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Gadjah Mada, Yogyakarta
(4) Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Gadjah Mada, Yogyakarta
(5) Leiden/Amsterdam Center for Drug Research (LACDR), Department of Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081HV Amsterdam
(*) Corresponding Author

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).

Keywords


docking; PLANTS; cyclooxygenase-2 (COX-2)

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DOI: https://doi.org/10.22146/ijc.21441

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