2014 |
Bahamonde-Padilla, V E; Lopez-Cascales, J J; Araya-Maturana, R; Martinez-Cifuentes, M; Weiss-Lopez, B Thermodynamics and (Hnmr)-H-2 Study on the Insertion of Small Quinones into a Discotic Nematic Lyotropic Liquid Crystal Artículo de revista Chemphyschem, 15 (7), pp. 1422-1431, 2014, ISSN: 1439-4235. Resumen | Enlaces | BibTeX | Etiquetas: aqueous-solution, crystals, derivatives, dynamics, ewald, force-field, free-energy, lipid-bilayer, liquid membrane, mesh micelle microviscosity, molecular molecular-dynamics nmr particle quinones, resonance, simulations, spectroscopy @article{RN213, title = {Thermodynamics and (Hnmr)-H-2 Study on the Insertion of Small Quinones into a Discotic Nematic Lyotropic Liquid Crystal}, author = { V.E. Bahamonde-Padilla and J.J. Lopez-Cascales and R. Araya-Maturana and M. Martinez-Cifuentes and B. Weiss-Lopez}, url = {/brokenurl#<Go to ISI>://WOS:000335515900018}, doi = {10.1002/cphc.201301146}, issn = {1439-4235}, year = {2014}, date = {2014-01-01}, journal = {Chemphyschem}, volume = {15}, number = {7}, pages = {1422-1431}, abstract = {A detailed description of the distribution, interaction, and dynamics of molecules with biological activity dissolved in a hydrophobic bilayer, a simple model of a biological membrane, provides valuable information for a better understanding of drug functioning, which can be very useful in drug design. Here we present an H-2 NMR and molecular dynamics study on the insertion, distribution, interactions, and thermodynamics of two biologically active molecules, 9,10-dihydroxy-4,4-dimethyl-1,4,5,8-tetrahydroanthracen-1-one (HQ), with anticancer activity, and 4,4-dimethyl-1,4,5,8,9,10-hexahydroanthracen-1,9,10-trione (Q) a fungicide, dissolved in a nematic discotic lyotropic liquid crystal (ndllc) composed of sodium dodecylsulphate (SDS), decanol (DecOH) and Na2SO4 in water. H-2 NMR quadrupole splittings ((Q)) and longitudinal relaxation times (T-1) from HQ-d(6), Q-d(4), DecOH--d(2), partially deuterated water, and SDS-d(25) were measured and several molecular dynamics trajectories were also calculated. In particular, G, H, and S profiles for the process of both molecules crossing the bilayer were estimated. It was evidenced that the insertion of both molecules into the aggregate is a spontaneous process, and the molecules are mainly distributed in the internal side of the interface. Addition of HQ or Q decreased the mobility of all aggregate components, but this effect was more pronounced for HQ. The rotational correlation time of Q allowed an estimate of 5.3 cP for the microviscosity inside the ndllc aggregate, in the order of previously measured values in similar environments. Both guest molecules display similar free-energy profiles for the process of crossing the bilayer, with a calculated barrier height of 25 and 36 kJmol(-1) for HQ and Q, respectively.}, keywords = {aqueous-solution, crystals, derivatives, dynamics, ewald, force-field, free-energy, lipid-bilayer, liquid membrane, mesh micelle microviscosity, molecular molecular-dynamics nmr particle quinones, resonance, simulations, spectroscopy}, pubstate = {published}, tppubtype = {article} } A detailed description of the distribution, interaction, and dynamics of molecules with biological activity dissolved in a hydrophobic bilayer, a simple model of a biological membrane, provides valuable information for a better understanding of drug functioning, which can be very useful in drug design. Here we present an H-2 NMR and molecular dynamics study on the insertion, distribution, interactions, and thermodynamics of two biologically active molecules, 9,10-dihydroxy-4,4-dimethyl-1,4,5,8-tetrahydroanthracen-1-one (HQ), with anticancer activity, and 4,4-dimethyl-1,4,5,8,9,10-hexahydroanthracen-1,9,10-trione (Q) a fungicide, dissolved in a nematic discotic lyotropic liquid crystal (ndllc) composed of sodium dodecylsulphate (SDS), decanol (DecOH) and Na2SO4 in water. H-2 NMR quadrupole splittings ((Q)) and longitudinal relaxation times (T-1) from HQ-d(6), Q-d(4), DecOH--d(2), partially deuterated water, and SDS-d(25) were measured and several molecular dynamics trajectories were also calculated. In particular, G, H, and S profiles for the process of both molecules crossing the bilayer were estimated. It was evidenced that the insertion of both molecules into the aggregate is a spontaneous process, and the molecules are mainly distributed in the internal side of the interface. Addition of HQ or Q decreased the mobility of all aggregate components, but this effect was more pronounced for HQ. The rotational correlation time of Q allowed an estimate of 5.3 cP for the microviscosity inside the ndllc aggregate, in the order of previously measured values in similar environments. Both guest molecules display similar free-energy profiles for the process of crossing the bilayer, with a calculated barrier height of 25 and 36 kJmol(-1) for HQ and Q, respectively. |
2014 |
Thermodynamics and (Hnmr)-H-2 Study on the Insertion of Small Quinones into a Discotic Nematic Lyotropic Liquid Crystal Artículo de revista Chemphyschem, 15 (7), pp. 1422-1431, 2014, ISSN: 1439-4235. |