Location, orientation and dynamics of two molecules with mitochondrial activity dissolved in anionic lyomesophase. A 2H-NMR and MD study

Víctor E. Bahamonde-Padilla, Maximiliano Martínez-Cifuentes, Daniel Muñoz-Masson, Álvaro Ruiz, Hernán Ahumada, Ramiro Araya-Maturana, Jorge Soto-Delgado, Boris E. Weiss-López

Resultado de la investigación: Contribución a una revistaArtículo

4 Citas (Scopus)

Resumen

4,4-Dimethyl-5,8-dihydroanthracene-1,9,10(4H)-trione (Q1) and 9,10-Dihydroxy-4,4-dimethyl-5,8-dihydro-1(4H)-anthracenone (Q2), two molecules that inhibit cancer cell respiration, were selectively deuterated and dissolved in an anionic discotic nematic lyotropic liquid crystal (dnllc) solution. The solution provides a magnetic field oriented anisotropic medium, where the location, average orientation and dynamics of Q1 and Q2 were examined by measuring 2H-NMR quadrupole splittings (DnQ) and 2H longitudinal relaxation times (T1). The NMR data shows that both molecules are strongly attached to the aggregate and, when dissolved, increase the alignment of the interface components with the magnetic field. However they present different average orientations. To assist with the interpretation of the experimental results, 300ns Molecular Dynamics (MD) trajectories of a bilayer model of the aggregate were calculated. The results show that both molecules spontaneously diffuse inside the bilayer, to locate in the limit between the hydrophobic core and the interface. The orientations of both molecules in the aggregate are determined by the formation of H-bonds with water.

Idioma originalInglés
Páginas (desde-hasta)1295-1300
Número de páginas6
PublicaciónJournal of the Chilean Chemical Society
Volumen57
N.º3
DOI
EstadoPublicada - 2012

Áreas temáticas de ASJC Scopus

  • Química (todo)

Huella Profundice en los temas de investigación de 'Location, orientation and dynamics of two molecules with mitochondrial activity dissolved in anionic lyomesophase. A <sup>2</sup>H-NMR and MD study'. En conjunto forman una huella única.

  • Citar esto

    Bahamonde-Padilla, V. E., Martínez-Cifuentes, M., Muñoz-Masson, D., Ruiz, Á., Ahumada, H., Araya-Maturana, R., Soto-Delgado, J., & Weiss-López, B. E. (2012). Location, orientation and dynamics of two molecules with mitochondrial activity dissolved in anionic lyomesophase. A 2H-NMR and MD study. Journal of the Chilean Chemical Society, 57(3), 1295-1300. https://doi.org/10.4067/S0717-97072012000300021