How Different Substitution Positions of F, Cl Atoms in Benzene Ring of 5-Methylpyrimidine Pyridine Derivatives Affect the Inhibition Ability of EGFR<sup>L858R/T790M/C797S</sup> Inhibitors: A Molecular Dynamics Simulation Study.

E, Jingwen; Liu, Ye; Guan, Shanshan; Luo, Zhijian; Han, Fei; Han, Weiwei; Wang, Song; Zhang, Hao

How Different Substitution Positions of F, Cl Atoms in Benzene Ring of 5-Methylpyrimidine Pyridine Derivatives Affect the Inhibition Ability of EGFR^{L858R/T790M/C797S} Inhibitors: A Molecular Dynamics Simulation Study.

E, Jingwen; Liu, Ye; Guan, Shanshan; Luo, Zhijian; Han, Fei; Han, Weiwei; Wang, Song; Zhang, Hao.

Afiliação

E J; Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
Liu Y; Key Laboratory for Molecular Enzymology and Engineering of Ministry of Education, School of Life Science, Jilin University, Changchun 130012, China.
Guan S; College of Food Engineering, Jilin Engineering Normal University, Changchun 130052, China.
Luo Z; Key Laboratory of Molecular Nutrition at Universities of Jilin Province, Changchun 130052, China.
Han F; Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
Han W; Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
Wang S; Key Laboratory for Molecular Enzymology and Engineering of Ministry of Education, School of Life Science, Jilin University, Changchun 130012, China.
Zhang H; Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.

Molecules ; 25(4)2020 Feb 18.

Article em En | MEDLINE | ID: mdl-32085409

Assuntos

Benzeno/química; Cloro/química; Receptores ErbB/antagonistas & inibidores; Flúor/química; Simulação de Dinâmica Molecular; Inibidores de Proteínas Quinases/farmacologia; Pirimidinas/química; Pirimidinas/farmacologia; Apoproteínas/química; Sítios de Ligação; Receptores ErbB/química; Receptores ErbB/metabolismo; Humanos; Ligação de Hidrogênio; Ligantes; Simulação de Acoplamento Molecular; Proteínas Mutantes/metabolismo; Análise de Componente Principal; Solventes/química; Especificidade por Substrato/efeitos dos fármacos; Termodinâmica

Palavras-chave

MM-PBSA.; epidermal growth factor receptor; inhibitor; molecular dynamics simulation; non-small-cell lung cancer; oncogenic EGFR

Texto completo

Adicionar na Minha BVS

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Pirimidinas / Benzeno / Cloro / Inibidores de Proteínas Quinases / Simulação de Dinâmica Molecular / Receptores ErbB / Flúor Limite: Humans Idioma: En Revista: Molecules Assunto da revista: BIOLOGIA Ano de publicação: 2020 Tipo de documento: Article País de afiliação: China País de publicação: Suíça

Texto completo

Adicionar na Minha BVS

Imprimir

XML

PubMed Links

Buscar no Google