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

Pub. Date : 2012 May 25

PMID : 22545704






2 Functional Relationships(s)
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1 In this molecular docking study, the protonation states of the catalytic Asp dyad of the beta-secretase (BACE1) enzyme in the presence of eight chemically diverse inhibitors have been predicted. Aspartic Acid beta-secretase 1 Homo sapiens
2 These results show that the knowledge of a single protonation state of the Asp dyad is not sufficient to search for the novel inhibitors of BACE1 and the most plausible state for each inhibitor must be determined prior to conducting in-silico screening. Aspartic Acid beta-secretase 1 Homo sapiens