First molecular modeling report on novel arylpyrimidine kynurenine monooxygenase inhibitors through multi-QSAR analysis against Huntington's disease: A proposal to chemists!

Amin, Sk Abdul; Adhikari, Nilanjan; Jha, Tarun; Gayen, Shovanlal

Amin, Sk Abdul; Adhikari, Nilanjan; Jha, Tarun; Gayen, Shovanlal.

Afiliação

Amin SA; Laboratory of Drug Design and Discovery, Department of Pharmaceutical Sciences, Dr. Harisingh Gour University, Sagar 470003, Madhya Pradesh, India; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, PO Box 17020, Jadavpur Universi
Adhikari N; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, PO Box 17020, Jadavpur University, Kolkata 700032, West Bengal, India.
Jha T; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, PO Box 17020, Jadavpur University, Kolkata 700032, West Bengal, India.
Gayen S; Laboratory of Drug Design and Discovery, Department of Pharmaceutical Sciences, Dr. Harisingh Gour University, Sagar 470003, Madhya Pradesh, India.

Bioorg Med Chem Lett ; 26(23): 5712-5718, 2016 12 01.

Article em En | MEDLINE | ID: mdl-27838184

Assuntos

Inibidores Enzimáticos/química; Inibidores Enzimáticos/farmacologia; Doença de Huntington/tratamento farmacológico; Quinurenina 3-Mono-Oxigenase/antagonistas & inibidores; Pirimidinas/química; Pirimidinas/farmacologia; Teorema de Bayes; Análise Discriminante; Descoberta de Drogas; Humanos; Doença de Huntington/enzimologia; Doença de Huntington/metabolismo; Quinurenina 3-Mono-Oxigenase/metabolismo; Simulação de Acoplamento Molecular; Redes Neurais de Computação; Relação Quantitativa Estrutura-Atividade; Máquina de Vetores de Suporte

Palavras-chave

Artificial neural network; Bayesian modeling; Huntington's disease; Kynurenine monooxygenase; Linear discriminant analysis; Molecular docking; Pharmacophore mapping; Support vector machine

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Pirimidinas / Doença de Huntington / Inibidores Enzimáticos / Quinurenina 3-Mono-Oxigenase Tipo de estudo: Prognostic_studies Limite: Humans Idioma: En Revista: Bioorg Med Chem Lett Assunto da revista: BIOQUIMICA / QUIMICA Ano de publicação: 2016 Tipo de documento: Article

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