Microsecond molecular dynamics simulation of Aβ42 and identification of a novel dual inhibitor of Aβ42 aggregation and BACE1 activity

Acta Pharmacologica Sinica

Volumn 34, Issue 9, 2013, Pages 1243-1250

  Wang, Yuan Yuan ^a   Li, Li ^a   Chen, Tian Tian ^a   Chen, Wu Yan ^a   Xu, Ye Chun ^a  

^a SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

Author keywords

secretase; Alzheimer's disease (AD); Amyloid peptide (A ); Dual inhibitor; Molecular dynamics (MD) simulation; Structure based virtual screening

Indexed keywords

AA 504; AE 848; AG 227; AG 690; AJ 030; AMYLOID BETA PROTEIN 42 INHIBITOR; AMYLOID BETA PROTEIN[1-42]; BETA SECRETASE; NOOTROPIC AGENT; UNCLASSIFIED DRUG;

ALZHEIMER DISEASE; AQUEOUS SOLUTION; ARTICLE; CONFORMATIONAL TRANSITION; IC 50; IN VITRO STUDY; MOLECULAR DYNAMICS; PROTEIN AGGREGATION; PROTEIN PURIFICATION; VIRTUAL REALITY;

AMYLOID BETA-PEPTIDES; AMYLOID PRECURSOR PROTEIN SECRETASES; ASPARTIC ACID ENDOPEPTIDASES; DOSE-RESPONSE RELATIONSHIP, DRUG; ENZYME ACTIVATION; ENZYME INHIBITORS; HUMANS; MOLECULAR DYNAMICS SIMULATION; PEPTIDE FRAGMENTS; TIME FACTORS;

EID: 84883669977     PISSN: 16714083     EISSN: 17457254     Source Type: Journal    
DOI: 10.1038/aps.2013.55     Document Type: Article

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