Probing the binding mechanism of substituted pyridine derivatives as effective and selective lysine-specific demethylase 1 inhibitors using 3D-QSAR, molecular docking and molecular dynamics simulations.

Wang, Zhi-Zheng; Yang, Jing; Sun, Xu-Dong; Ma, Chao-Ya; Gao, Qi-Bing; Ding, Lina; Liu, Hong-Min

Wang, Zhi-Zheng; Yang, Jing; Sun, Xu-Dong; Ma, Chao-Ya; Gao, Qi-Bing; Ding, Lina; Liu, Hong-Min.

Afiliação

Wang ZZ; a Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Key Laboratory of Technology of Drug Preparation (Zhengzhou University), Ministry of Education of China, Key Laboratory of Henan Province for Drug Quality and Evaluation, School of Pharmaceutical Sciences ,
Yang J; a Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Key Laboratory of Technology of Drug Preparation (Zhengzhou University), Ministry of Education of China, Key Laboratory of Henan Province for Drug Quality and Evaluation, School of Pharmaceutical Sciences ,
Sun XD; a Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Key Laboratory of Technology of Drug Preparation (Zhengzhou University), Ministry of Education of China, Key Laboratory of Henan Province for Drug Quality and Evaluation, School of Pharmaceutical Sciences ,
Ma CY; a Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Key Laboratory of Technology of Drug Preparation (Zhengzhou University), Ministry of Education of China, Key Laboratory of Henan Province for Drug Quality and Evaluation, School of Pharmaceutical Sciences ,
Gao QB; a Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Key Laboratory of Technology of Drug Preparation (Zhengzhou University), Ministry of Education of China, Key Laboratory of Henan Province for Drug Quality and Evaluation, School of Pharmaceutical Sciences ,
Ding L; a Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Key Laboratory of Technology of Drug Preparation (Zhengzhou University), Ministry of Education of China, Key Laboratory of Henan Province for Drug Quality and Evaluation, School of Pharmaceutical Sciences ,
Liu HM; a Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Key Laboratory of Technology of Drug Preparation (Zhengzhou University), Ministry of Education of China, Key Laboratory of Henan Province for Drug Quality and Evaluation, School of Pharmaceutical Sciences ,

J Biomol Struct Dyn ; 37(13): 3482-3495, 2019 08.

Article em En | MEDLINE | ID: mdl-30175693

Assuntos

Inibidores Enzimáticos/química; Inibidores Enzimáticos/metabolismo; Histona Desmetilases/química; Histona Desmetilases/metabolismo; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Piridinas/química; Sítios de Ligação; Descoberta de Drogas; Humanos; Ligantes; Modelos Moleculares; Estrutura Molecular; Ligação Proteica; Conformação Proteica; Relação Quantitativa Estrutura-Atividade

Palavras-chave

3D-QSAR; LSD1; molecular docking; molecular dynamics simulations; substituted pyridine derivatives

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Piridinas / Inibidores Enzimáticos / Histona Desmetilases / Simulação de Dinâmica Molecular / Simulação de Acoplamento Molecular Idioma: En Ano de publicação: 2019 Tipo de documento: Article

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