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Volumn 17, Issue 14, 2007, Pages 3886-3893

Evaluation of in vitro aldose redutase inhibitory activity of 5-arylidene-2,4-thiazolidinediones

Author keywords

2,4 Thiazolidinediones; Aldose reductase; Diabetes mellitus; Molecular docking

Indexed keywords

2,4 THIAZOLIDINEDIONE DERIVATIVE; ALDEHYDE REDUCTASE; ALDOSE REDUCTASE INHIBITOR; AMINO ACID; CARBOXYL GROUP; LEUCINE; PHENOL;

EID: 34250337361     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2007.04.109     Document Type: Article
Times cited : (66)

References (42)
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    • note
    • 2O and recrystallized from ethanol providing pure carboxylic acid 13 or 14.
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    • note
    • 1H NMR ...
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    • note
    • 50 values were determined from least squares analyses of the linear portion of the log dose-inhibition curves by using CalcuSyn software. Each curve was generated using at least three concentrations of the tested compounds (added as a solution in DMSO; final concentration of DMSO in the incubation mixture was 1%) causing an inhibition between 20% and 80%, with two replicates at each concentration. For details concerning the assay procedure, see Ref. 19.
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    • note
    • 2 software package included the elimination of the inhibitor and of the solvent molecules (keeping the cofactor as part of the protein structure), the addition of hydrogen atoms from templates upon protein import and definition of the suitable tautomeric form of active site His110 for hydrogen bonding to acceptor functions in the ligands. Ligands were processed for docking by defining bond orders and charges correctly, that is, setting the partial charges on both oxygen atoms of the carboxylic acids to a value of -1/2. Site definition resulted from the co-crystallized ligand. Flexible docking runs were carried out without using interaction filters. In the docking preferences the number of Monte Carlo trials was set to a fixed value of 5000 and the maximum number of saved poses to 20, in the energy preferences the force field selection was changed to CFF. Default settings were kept for the remaining site definition and docking parameters. The LigandScout software version 1.02 served as a tool for visualisation of the interactions of the docked ligands with the protein.
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    • Catalyst, version 4.11; Accelrys Inc: San Diego, CA, 2005. www.accelrys.com.
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    • Available from: Inte:Ligand GmbH, www.inteligand.com/ligandscout.
    • Wolber G., and Langer T. J. Chem. Inf. Comput. Sci. 45 (2005) 160. http://www.inteligand.com/ligandscout Available from: Inte:Ligand GmbH, www.inteligand.com/ligandscout.
    • (2005) J. Chem. Inf. Comput. Sci. , vol.45 , pp. 160
    • Wolber, G.1    Langer, T.2
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    • 2, version 4.11, http.//www.accelrys.com; 4.8 ed.; Accelrys Inc.: San Diego.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.