Protonation states of the catalytic dyad of β-secretase (BACE1) in the presence of chemically diverse inhibitors: A molecular docking study

Journal of Chemical Information and Modeling

Volumn 52, Issue 5, 2012, Pages 1275-1287

  Barman, Arghya ^a   Prabhakar, Rajeev ^a  

^a Department of Biology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR MODELING; PROTEINS;

ALZHEIMER AMYLOID; IN-SILICO SCREENING; MOLECULAR DOCKING; PROTONATION STATE; RATE DETERMINING STEP; SECRETASES; THERAPEUTIC TARGETS; X-RAY STRUCTURE;

PROTONATION;

ASPARTIC PROTEINASE; BACE1 PROTEIN, HUMAN; ENZYME INHIBITOR; PROTON; SECRETASE;

ARTICLE; BIOLOGICAL MODEL; CATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG ANTAGONISM; DRUG EFFECT; IC 50; PROTEIN BINDING; X RAY CRYSTALLOGRAPHY;

AMYLOID PRECURSOR PROTEIN SECRETASES; ASPARTIC ACID ENDOPEPTIDASES; CATALYSIS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ENZYME INHIBITORS; INHIBITORY CONCENTRATION 50; MODELS, BIOLOGICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTONS;

EID: 84861496183     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200611t     Document Type: Article

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