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

N-geranyl-N΄-(2-adamantyl)ethane-1,2-diamine (SQ109) is a tuberculosis drug that has high potency against Mycobacterium tuberculosis (Mtb) and may function by blocking cell wall biosynthesis. After the crystal structure of MmpL3 from Mycobacterium smegmatis in complex with SQ109 became available, it...

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Detalles Bibliográficos
Autores principales: Stampolaki, Marianna, Stylianakis, Ioannis, Zgurskaya, Helen I., Kolocouris, Antonios
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10232594/
https://www.ncbi.nlm.nih.gov/pubmed/37129848
http://dx.doi.org/10.1007/s10822-023-00504-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10232594/
https://www.ncbi.nlm.nih.gov/pubmed/37129848
http://dx.doi.org/10.1007/s10822-023-00504-6

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