Pharmacophore-based virtual screening of catechol-o-methyltransferase (COMT) inhibitors to combat Alzheimer's disease.

Patel, Chirag N; Georrge, John J; Modi, Krunal M; Narechania, Moksha B; Patel, Daxesh P; Gonzalez, Frank J; Pandya, Himanshu A

Patel, Chirag N; Georrge, John J; Modi, Krunal M; Narechania, Moksha B; Patel, Daxesh P; Gonzalez, Frank J; Pandya, Himanshu A.

Afiliação

Patel CN; a Department of Botany, Bioinformatics and Climate Change Impacts Management , University School of Sciences, Gujarat University , Ahmedabad 380 009 , Gujarat , India.
Georrge JJ; b Department of Bioinformatics , Christ College , Rajkot 360 005 , Gujarat , India.
Modi KM; c J. Heyrovský Institute of Physical Chemistry , Academy of Sciences of the Czech Republic , Dolejskova 2155/3, 182 23, Prague 8 , Czech Republic.
Narechania MB; d Human Genetics Division, Department of Zoology, BMTC and HG , University School of Sciences (USSC), Gujarat University , Ahmedabad 380009 , Gujarat , India.
Patel DP; e Laboratory of Metabolism, Center for Cancer Research , National Cancer Institute, National Institutes of Health , Rockville , MD , USA.
Gonzalez FJ; e Laboratory of Metabolism, Center for Cancer Research , National Cancer Institute, National Institutes of Health , Rockville , MD , USA.
Pandya HA; a Department of Botany, Bioinformatics and Climate Change Impacts Management , University School of Sciences, Gujarat University , Ahmedabad 380 009 , Gujarat , India.

J Biomol Struct Dyn ; 36(15): 3938-3957, 2018 Nov.

Article em En | MEDLINE | ID: mdl-29281938

Assuntos

Inibidores de Catecol O-Metiltransferase/química; Catecol O-Metiltransferase/química; Ensaios de Triagem em Larga Escala; Nootrópicos/química; Doença de Alzheimer/tratamento farmacológico; Doença de Alzheimer/enzimologia; Doença de Alzheimer/fisiopatologia; Sítios de Ligação; Inibidores de Catecol O-Metiltransferase/farmacologia; Bases de Dados de Produtos Farmacêuticos; Expressão Gênica; Humanos; Cinética; Ligantes; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Nootrópicos/farmacologia; Ligação Proteica; Conformação Proteica em alfa-Hélice; Conformação Proteica em Folha beta; Domínios e Motivos de Interação entre Proteínas; Estrutura Terciária de Proteína; Relação Estrutura-Atividade; Especificidade por Substrato; Termodinâmica

Palavras-chave

AD; Alzheimer's disease; ADMET; ADMET; Absorption, Distribution, Metabolism, Excretion, and Toxicity; AR; Aromatic Ring; Alzheimer's disease (AD); COMT; Catechol-O-Methyltransferase; DNC; 3, 5-dinitrocatechol; DUDE; A Database of Useful (Docking) Decoys-Enhanced; FAF; Drug3-Free ADME-Tox Filtering Tool; GH; Güner-Henry; HBA; Hydrogen Bond Acceptor; HBD; Hydrogen Bond Donor; HYP; Hydrophobic; MD; Molecular Dynamics; MMFF94; Merck Molecular Force Field94; Mg+2; Magnesium ion; PD; Parkinson's disease; PDB; Protein Data Bank; RDF; Radial Distribution Function; RMSD; Root-mean-square-deviation; RMSF; Root-mean-square Fluctuations; SAM; S-Adenosyl L- Methionine; YASARA; Yet Another Scientific Artificial Reality Application; ZINC pharmer; ZINC39411941_412; (N-[3-[(2R)-5-benzoyl-2H-benzimidazol-2-yl]phenyl]cyclopropanecarboxamide); ZINC63234426_254; ((4S)-4-(2H-benzimidazol-2-yl)-1-(1-naphthyl) pyrrolidin-2-one); ZINC63625100_413; ((2R)-N-[3-[2-(2H-benzimidazol-2-yl)ethyl]phenyl]-2H-indole-2-carboxamide); ZINC63637968_451; (N-[2-(2H-benzimidazol-2-yl)phenyl]-4-benzylbenzamide); ZINC64019452_303; (2-(2H-benzimidazol-2-yl)-N-phenethyl-benzamide); catechol-o-methyltransferase (COMT); molecular dynamics; pharmacophore

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Catecol O-Metiltransferase / Nootrópicos / Ensaios de Triagem em Larga Escala / Inibidores de Catecol O-Metiltransferase Tipo de estudo: Diagnostic_studies / Prognostic_studies / Screening_studies Limite: Humans Idioma: En Ano de publicação: 2018 Tipo de documento: Article

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