Study of SQ109 analogs binding to mycobacterium MmpL3 transporter using MD simulations and alchemical relative binding free energy calculations.

Stampolaki, Marianna; Stylianakis, Ioannis; Zgurskaya, Helen I; Kolocouris, Antonios

Stampolaki, Marianna; Stylianakis, Ioannis; Zgurskaya, Helen I; Kolocouris, Antonios.

Afiliação

Stampolaki M; Laboratory of Medicinal Chemistry, Section of Pharmaceutical Chemistry, Department of Pharmacy, National and Kapodistrian University of Athens, Panepistimiopolis-Zografou, 15771, Athens, Greece.
Stylianakis I; Department of NMR-Based Structural Biology, Max Planck Institute for Multidisciplinary Sciences, Am Faßberg 11, 37077, Göttingen, Germany.
Zgurskaya HI; Laboratory of Medicinal Chemistry, Section of Pharmaceutical Chemistry, Department of Pharmacy, National and Kapodistrian University of Athens, Panepistimiopolis-Zografou, 15771, Athens, Greece.
Kolocouris A; Department of Chemistry and Biochemistry, University of Oklahoma, Stephenson Life Sciences Research Center, 101 Stephenson Parkway, Norman, OK, 73019-5251, USA.

J Comput Aided Mol Des ; 37(5-6): 245-264, 2023 06.

Article em En | MEDLINE | ID: mdl-37129848

Assuntos

Antituberculosos; Mycobacterium tuberculosis; Antituberculosos/farmacologia; Simulação de Dinâmica Molecular; Proteínas de Bactérias/química; Proteínas de Membrana Transportadoras/química; Proteínas de Membrana Transportadoras/metabolismo; Etilenodiaminas/metabolismo; Etilenodiaminas/farmacologia

Palavras-chave

Alchemical relative binding free energy; Binding affinities; MD simulations; MM-GBSA; MmpL3; SQ109

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Mycobacterium tuberculosis / Antituberculosos Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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