Location, orientation and dynamics of two molecules with mitochondrial activity dissolved in anionic lyomesophase: A ²h-nmr and md study

• VÍCTOR E BAHAMONDE-PADILLA ^[1] ; MAXIMILIANO MARTÍNEZ-CIFUENTES ^[1] ; DANIEL MUÑOZ-MASSON ^[1] ; ÁLVARO RUIZ ^[1] ; HERNÁN AHUMADA ^[2] ; RAMIRO ARAYA-MATURANA ^[1] ; JORGE SOTO-DELGADO ^[3] ; BORIS E WEISS-LÓPEZ ^[1]
  1. [1] Universidad de Chile

     Universidad de Chile

     Santiago, Chile

     
  2. [2] University of Glasgow

     University of Glasgow

     Reino Unido

     
  3. [3] Universidad Técnica Federico Santa María Departamento de Química

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• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 57, Nº. 3, 2012, págs. 1295-1300
• Idioma: inglés
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  • 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 (AvQ) 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.