A Molecular Modeling Approach to Identify Novel Inhibitors of the Major Facilitator Superfamily of Efflux Pump Transporters
Impacto
Scholar |
Otros documentos de la autoría: Zárate Villarroel, Sandra Giovana; Morales, Paula; Świderek, Katarzyna; Bolanos-Garcia, Victor M.; Bastida, Agatha
Metadatos
Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadatos
Título
A Molecular Modeling Approach to Identify Novel Inhibitors of the Major Facilitator Superfamily of Efflux Pump TransportersAutoría
Fecha de publicación
2019Editor
MDPIISSN
2079-6382Cita bibliográfica
ZÁRATE, Sandra G., et al. A Molecular Modeling Approach to Identify Novel Inhibitors of the Major Facilitator Superfamily of Efflux Pump Transporters. Antibiotics, 2019, vol. 8, no 1, p. 25Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
https://www.mdpi.com/2079-6382/8/1/25Versión
info:eu-repo/semantics/publishedVersionPalabras clave / Materias
Resumen
Multidrug efflux systems play a prominent role in medicine, as they are important contributors to bacterial antibiotic resistance. NorA is an efflux pump transporter from the major facilitator superfamily that expels ... [+]
Multidrug efflux systems play a prominent role in medicine, as they are important contributors to bacterial antibiotic resistance. NorA is an efflux pump transporter from the major facilitator superfamily that expels numerous drug compounds across the inner membrane of Staphylococcus aureus (S. aureus). The design of novel inhibitors to combat drug efflux could offer new opportunities to avoid the problem of antibiotic resistance. In this study, we performed molecular modeling studies in an effort to discover novel NorA efflux pump inhibitors. A group of over 673 compounds from the PubChem database with a high (>80%) level of similarity to the chemical structure of capsaicin was used to study the binding affinity of small molecule compounds for the NorA efflux pump. Ten potential lead compounds displayed a good druggability profile, with one in particular (CID 44330438) providing new insight into the molecular mechanism of the inhibition of major facilitator superfamily (MFS) efflux pump transporters. It is our hope that the overall strategy described in this study, and the structural information of the potential novel inhibitors thus identified, will stimulate others to pursue the development of better drugs to tackle multidrug resistance in S. aureus. [-]
Publicado en
Antibiotics, 2019, vol. 8, no 1Proyecto de investigación
Ministerio de Economia Industria y Competitividad: CTQ2016-79255-P, COOPB20237; MINECO: IJCI-2016-27503; Spanish MCIU: FJCI-2016-29227Derechos de acceso
info:eu-repo/semantics/openAccess
Aparece en las colecciones
- QFA_Articles [813]
El ítem tiene asociados los siguientes ficheros de licencia: