Molecular modeling to investigate the binding of Congo red toward GNNQQNY protofibril and in silico virtual screening for the identification of new aggregation inhibitors

Journal of Molecular Modeling

Volumn 19, Issue 1, 2013, Pages 151-162

  Zhao, Jian Hua ^a   Liu, Hsuan Liang ^b   Elumalai, Pavadai ^b   Chen, Wei Hsi ^a   Men, Lee Chung ^a   Liu, Kung Tien ^c  

^a INSTITUTE OF NUCLEAR ENERGY RESEARCH   (Taiwan)

^b NATIONAL TAIPEI UNIVERSITY OF TECHNOLOGY   (Taiwan)

^c Everlight Chemical Industrial Corporation   (Taiwan)

Author keywords

Amyloid protofibrils; Congo red; MM PBSA; Molecular docking; Molecular dynamics; Virtual screening

Indexed keywords

AMYLOID; CONGO RED; NSC 106129; NSC 279264; NSC 54429; PRION PROTEIN; PROTEIN INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; BINDING SITE; COMPUTER MODEL; DRUG BINDING; DRUG SCREENING; DRUG STRUCTURE; DRUG SYNTHESIS; HYDROPHOBIC INTERACTION CHROMATOGRAPHY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN ANALYSIS;

AMINO ACID SEQUENCE; AMYLOID; BINDING SITES; COMPUTER SIMULATION; CONGO RED; DRUG EVALUATION, PRECLINICAL; HIGH-THROUGHPUT SCREENING ASSAYS; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; PEPTIDES; PROTEIN STRUCTURE, QUATERNARY; PROTEIN STRUCTURE, SECONDARY; STRUCTURE-ACTIVITY RELATIONSHIP; USER-COMPUTER INTERFACE;

EID: 84872361660     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1532-y     Document Type: Article

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