Acylsulfonamide-containing PTP1B inhibitors designed to mimic an enzyme-bound water of hydration

Bioorganic and Medicinal Chemistry Letters

Volumn 13, Issue 18, 2003, Pages 3005-3007

  Liu, Ding Guo ^a   Gao, Yang ^a   Voigt, Johannes H ^a   Lee, Kyeong ^a   Nicklaus, Marc C ^a   Wu, Li ^b   Zhang, Zhong Yin ^b   Burke Jr , Terrence R ^a  

^a NATIONAL CANCER INSTITUTE   (United States)

^b ALBERT EINSTEIN COLLEGE OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBOXYL GROUP; ENZYME; PROTEIN TYROSINE PHOSPHATASE INHIBITOR; SULFONAMIDE; WATER;

ARTICLE; BINDING AFFINITY; CATALYSIS; COMMERCIAL PHENOMENA; COMPUTER MODEL; DRUG BINDING; DRUG DESIGN; DRUG SCREENING; DRUG SYNTHESIS; DRUG TARGETING; ENZYME ACTIVITY; HYDRATION;

EID: 0043022181     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0960-894X(03)00635-8     Document Type: Article

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12. Molecular modeling was performed based on the X-ray coordinate 1BZJ using Macromodel 8.0 (Schrödinger, L.L.C.) and Sybyl 6.8 (Tripops, Inc.). Conformational analyses and minimizations were performed on MacroModel using MMFF94 (Merck Molecular Force Field) force field with a continuum solvation model.
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