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

Stefanus Layli Prasojo | Zendy; Fajar Agung Dwi Hartanto | Zendy; Nunung Yuniarti | Zendy; Zullies Ikawati | Zendy; Enade Perdana Istyastono | Zendy

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

Author(s) -

Stefanus Layli Prasojo,

Fajar Agung Dwi Hartanto,

Nunung Yuniarti,

Zullies Ikawati,

Enade Perdana Istyastono

Publication year - 2010

Publication title -

indonesian journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.273

H-Index - 14

eISSN - 2460-1578

pISSN - 1411-9420

DOI - 10.22146/ijc.21441

Subject(s) - chemistry , docking (animal) , pyrazole , cyclooxygenase , trifluoromethyl , stereochemistry , pharmacology , enzyme , biochemistry , organic chemistry , veterinary medicine , medicine , alkyl

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-5parabromophenyl-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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