Decoding molecular mechanism underlying binding of drugs to HIV-1 protease with molecular dynamics simulations and MM-GBSA calculations.

Yu, Y X; Liu, W T; Li, H Y; Wang, W; Sun, H B; Zhang, L L; Wu, S L

Yu, Y X; Liu, W T; Li, H Y; Wang, W; Sun, H B; Zhang, L L; Wu, S L.

Afiliação

Yu YX; School of Science, Shandong Jiaotong University, Jinan, China.
Liu WT; Shuifa Qilu Cultural Tourism Development Co., Ltd, Shuifa Ecological Industry Group, Jinan, China.
Li HY; School of Science, Shandong Jiaotong University, Jinan, China.
Wang W; School of Science, Shandong Jiaotong University, Jinan, China.
Sun HB; School of Science, Shandong Jiaotong University, Jinan, China.
Zhang LL; School of Science, Shandong Jiaotong University, Jinan, China.
Wu SL; School of Science, Shandong Jiaotong University, Jinan, China.

SAR QSAR Environ Res ; 32(11): 889-915, 2021 Nov.

Article em En | MEDLINE | ID: mdl-34551634

Assuntos

Fármacos Anti-HIV/metabolismo; Sulfato de Atazanavir/metabolismo; Protease de HIV/metabolismo; Lopinavir/metabolismo; Simulação de Dinâmica Molecular; Nelfinavir/metabolismo; Sítios de Ligação

Palavras-chave

HIV-1 protease; MM-GBSA; binding free energy; computational alanine scanning; molecular mechanism

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Protease de HIV / Fármacos Anti-HIV / Nelfinavir / Simulação de Dinâmica Molecular / Lopinavir / Sulfato de Atazanavir Idioma: En Revista: SAR QSAR Environ Res Assunto da revista: SAUDE AMBIENTAL Ano de publicação: 2021 Tipo de documento: Article País de afiliação: China

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