Pharmacophore modeling, molecular docking, and molecular dynamics simulation approaches for identifying new lead compounds for inhibiting aldose reductase 2

Journal of Molecular Modeling

Volumn 18, Issue 7, 2012, Pages 3267-3282

  Sakkiah, Sugunadevi ^a   Thangapandian, Sundarapandian ^a   Lee, Keun Woo ^a  

^a Gyeongsang National University   (South Korea)

Author keywords

Aldose reductase; Molecular docking; Molecular dynamics simulation; Pharmacophore; Virtual screening

Indexed keywords

ALDEHYDE REDUCTASE; ALDOSE REDUCTASE INHIBITOR; AMINO ACID; GLUCURONATE REDUCTASE; UNCLASSIFIED DRUG;

ARTICLE; DRUG CONFORMATION; DRUG SCREENING; ENZYME INHIBITION; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PHARMACOPHORE; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION;

ALDEHYDE REDUCTASE; DATABASES, FACTUAL; DRUG DESIGN; ENZYME INHIBITORS; HUMANS; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

RUMEX;

EID: 84864701871     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1247-5     Document Type: Article

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