%0 Journal Article %1 RN100 %A Bahamonde-Padilla, V.E. %A Martinez-Cifuentes, M. %A Munoz-Masson, D. %A Ruiz, A. %A Ahumada, H. %A Araya-Maturana, R. %A Soto-Delgado, J. %A Weiss-Lopez, B.E. %D 2012 %J Journal of the Chilean Chemical Society %K antioxidant, derivatives, deuterium dipalmitoylphosphatidylcholine, dqcauchile hydration, hydroquinones, longitudinal lyomesophase, parathion, peptides, proteins quadrupole quinones, relaxation respiration, simulations, splitting, time, tumor-cell %N 3 %P 1295-1300 %R 10.4067/S0717-97072012000300021 %T Location, Orientation and Dynamics of Two Molecules with Mitochondrial Activity Dissolved in Anionic Lyomesophase. A H-2-Nmr and Md Study %U /brokenurl#<Go to ISI>://WOS:000309315300021 %V 57 %X 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 Q(1) and Q(2) were examined by measuring H-2-NMR quadrupole splittings (Delta v(Q)) and H-2 longitudinal relaxation times (T-1). 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.

@article{RN100, abstract = {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 Q(1) and Q(2) were examined by measuring H-2-NMR quadrupole splittings (Delta v(Q)) and H-2 longitudinal relaxation times (T-1). 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.}, added-at = {2019-12-04T03:57:35.000+0100}, author = {Bahamonde-Padilla, V.E. and Martinez-Cifuentes, M. and Munoz-Masson, D. and Ruiz, A. and Ahumada, H. and Araya-Maturana, R. and Soto-Delgado, J. and Weiss-Lopez, B.E.}, biburl = {https://www.bibsonomy.org/bibtex/22d4571cf061438ae7260105c48cd3fe1/dqcauchile}, doi = {10.4067/S0717-97072012000300021}, interhash = {84701742aeb3839261682469d95c10f9}, intrahash = {2d4571cf061438ae7260105c48cd3fe1}, issn = {0717-9707}, journal = {Journal of the Chilean Chemical Society}, keywords = {antioxidant, derivatives, deuterium dipalmitoylphosphatidylcholine, dqcauchile hydration, hydroquinones, longitudinal lyomesophase, parathion, peptides, proteins quadrupole quinones, relaxation respiration, simulations, splitting, time, tumor-cell}, number = 3, pages = {1295-1300}, timestamp = {2019-12-04T03:58:17.000+0100}, title = {Location, Orientation and Dynamics of Two Molecules with Mitochondrial Activity Dissolved in Anionic Lyomesophase. A H-2-Nmr and Md Study}, type = {Journal Article}, url = {/brokenurl#<Go to ISI>://WOS:000309315300021}, volume = 57, year = 2012 }