DOCKING OF 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL-PYRAZOLE TO CYCLOOXYGENASE-2 USING PLANTS
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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Department of Chemistry, Universitas Gadjah Mada
2010-12-01
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| Series: | Indonesian Journal of Chemistry |
| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/21441 |
| _version_ | 1818738040007294976 |
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| author | Stefanus Layli Prasojo Fajar Agung Dwi Hartanto Nunung Yuniarti Zullies Ikawati Enade Perdana Istyastono |
| author_facet | Stefanus Layli Prasojo Fajar Agung Dwi Hartanto Nunung Yuniarti Zullies Ikawati Enade Perdana Istyastono |
| author_sort | Stefanus Layli Prasojo |
| collection | DOAJ |
| description | 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). |
| first_indexed | 2024-12-18T01:02:37Z |
| format | Article |
| id | doaj.art-0fa78ccd14e1469a826d5dfefb62e41d |
| institution | Directory Open Access Journal |
| issn | 1411-9420 2460-1578 |
| language | English |
| last_indexed | 2024-12-18T01:02:37Z |
| publishDate | 2010-12-01 |
| publisher | Department of Chemistry, Universitas Gadjah Mada |
| record_format | Article |
| series | Indonesian Journal of Chemistry |
| spelling | doaj.art-0fa78ccd14e1469a826d5dfefb62e41d2022-12-21T21:26:19ZengDepartment of Chemistry, Universitas Gadjah MadaIndonesian Journal of Chemistry1411-94202460-15782010-12-0110334835110.22146/ijc.2144114539DOCKING OF 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL-PYRAZOLE TO CYCLOOXYGENASE-2 USING PLANTSStefanus Layli Prasojo0Fajar Agung Dwi Hartanto1Nunung Yuniarti2Zullies Ikawati3Enade Perdana Istyastono4Sekolah Tinggi Ilmu Farmasi “Yayasan Pharmasi”, SemarangMolecular Modeling Research Center “MOLMOD.ORG” (www.molmod.org), YogyakartaDepartment of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Gadjah Mada, YogyakartaDepartment of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Gadjah Mada, YogyakartaLeiden/Amsterdam Center for Drug Research (LACDR), Department of Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081HV AmsterdamThe 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).https://jurnal.ugm.ac.id/ijc/article/view/21441 |
| spellingShingle | Stefanus Layli Prasojo Fajar Agung Dwi Hartanto Nunung Yuniarti Zullies Ikawati Enade Perdana Istyastono DOCKING OF 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL-PYRAZOLE TO CYCLOOXYGENASE-2 USING PLANTS Indonesian Journal of Chemistry |
| title | DOCKING OF 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL-PYRAZOLE TO CYCLOOXYGENASE-2 USING PLANTS |
| title_full | DOCKING OF 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL-PYRAZOLE TO CYCLOOXYGENASE-2 USING PLANTS |
| title_fullStr | DOCKING OF 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL-PYRAZOLE TO CYCLOOXYGENASE-2 USING PLANTS |
| title_full_unstemmed | DOCKING OF 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL-PYRAZOLE TO CYCLOOXYGENASE-2 USING PLANTS |
| title_short | DOCKING OF 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL-PYRAZOLE TO CYCLOOXYGENASE-2 USING PLANTS |
| title_sort | docking of 1 phenylsulfonamide 3 trifluoromethyl 5 parabromophenyl pyrazole to cyclooxygenase 2 using plants |
| url | https://jurnal.ugm.ac.id/ijc/article/view/21441 |
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