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Volumn 16, Issue 20, 2006, Pages 5280-5284

Inhibitory mode of 2-acetoxyphenyl alkyl sulfides against COX-1 and COX-2: QSAR analyses

Author keywords

Acetoxyphenyl alkyl sulfide; COX 1 and COX 2 inhibitor; QSAR

Indexed keywords

5 BROMO 2 (4 FLUOROPHENYL) 3 (4 METHYLSULFONYLPHENYL)THIOPHENE; ACETYLSALICYLIC ACID; ANTIINFLAMMATORY AGENT; CARBONYL DERIVATIVE; CELECOXIB; CYCLOOXYGENASE 1; CYCLOOXYGENASE 1 INHIBITOR; CYCLOOXYGENASE 2; CYCLOOXYGENASE 2 INHIBITOR; FURANONE DERIVATIVE; IMIDAZOLE DERIVATIVE; INDOMETACIN DERIVATIVE; ISOXAZOLE DERIVATIVE; MECLOFENAMIC ACID; N (2 CYCLOHEXYLOXY 4 NITROPHENYL)METHANESULFONAMIDE; NONSTEROID ANTIINFLAMMATORY AGENT; PYRAZOLE DERIVATIVE; THIOPHENE DERIVATIVE;

EID: 33748329448     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2006.08.002     Document Type: Article
Times cited : (19)

References (32)
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    • Bio-Loom software, BioByte Corporation, 201 W., Claremont, CA.
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  • 27
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    • note
    • Structures of the molecules were constructed in CAChe workspace and optimized by standard procedure. SMILES notations (Simplified Molecular Input Line Entry Specification, a powerful language for converting chemical structures to computer readable form) were generated from CAChe output and used by Bioloom software to calculate CLOGP and CMR values. Other descriptors were calculated in CAChe ProjectLeader using standard procedure. Energy-minimized molecules obtained from CAChe were saved as MDL MolFiles to enable them to be portable to Dragon, for computing constitutional, functional groups, atom-centered fragments, empirical, properties, topological, molecular walk counts, BCUT descriptors, Galvez topological charge indices, 2D autocorrelations classes of molecular descriptors.
  • 31
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    • note
    • SYSTAT, Instruction Manual, University of Waterloo, Department of Statistics and Actuarial Science, September 1, 1998.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.