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

doi:10.22146/ijc.21441

Indonesian Journal of Chemistry (Dec 2010)

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

Affiliations

Stefanus Layli Prasojo: Sekolah Tinggi Ilmu Farmasi “Yayasan Pharmasi”, Semarang
Fajar Agung Dwi Hartanto: Molecular Modeling Research Center “MOLMOD.ORG” (www.molmod.org), Yogyakarta
Nunung Yuniarti: Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Gadjah Mada, Yogyakarta
Zullies Ikawati: Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Gadjah Mada, Yogyakarta
Enade Perdana Istyastono: Leiden/Amsterdam Center for Drug Research (LACDR), Department of Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081HV Amsterdam

DOI: https://doi.org/10.22146/ijc.21441
Journal volume & issue: Vol. 10, no. 3
pp. 348 – 351

Abstract

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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).

Published in Indonesian Journal of Chemistry

ISSN: 1411-9420 (Print); 2460-1578 (Online)
Publisher: Department of Chemistry, Universitas Gadjah Mada
Country of publisher: Indonesia
LCC subjects: Science: Chemistry
Website: https://jurnal.ugm.ac.id/ijc/

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