LSD1-Based Reversible Inhibitors Virtual Screening and Binding Mechanism Computational Study.

Yin, Zhili; Liu, Shaohui; Yang, Xiaoyue; Chen, Mengguo; Du, Jiangfeng; Liu, Hongmin; Yang, Longhua

Yin, Zhili; Liu, Shaohui; Yang, Xiaoyue; Chen, Mengguo; Du, Jiangfeng; Liu, Hongmin; Yang, Longhua.

Afiliação

Yin Z; School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou 450001, China.
Liu S; School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou 450001, China.
Yang X; School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou 450001, China.
Chen M; School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou 450001, China.
Du J; School of Life Sciences, Zhengzhou University, Zhengzhou 450001, China.
Liu H; School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou 450001, China.
Yang L; Key Laboratory of Advanced Drug Preparation Technologies, Ministry of Education, Zhengzhou University, Zhengzhou 450001, China.

Molecules ; 28(14)2023 Jul 10.

Article em En | MEDLINE | ID: mdl-37513188

Assuntos

Inibidores Enzimáticos; Histonas; Simulação de Acoplamento Molecular; Relação Estrutura-Atividade; Inibidores Enzimáticos/farmacologia; Inibidores Enzimáticos/química; Histonas/metabolismo; Simulação de Dinâmica Molecular; Histona Desmetilases/metabolismo

Palavras-chave

LSD1 inhibitor; binding free energy calculations; molecular docking; molecular dynamics simulations; pharmacophore model; virtual screening

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Histonas / Inibidores Enzimáticos Tipo de estudo: Diagnostic_studies / Screening_studies Idioma: En Revista: Molecules Ano de publicação: 2023 Tipo de documento: Article

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