Location, Orientation and Dynamics of Two Molecules With Mitochondrial Activity Dissolved in Anionic Lyomesophase: A ²h-NMR and Md Study

Abstract

ABSTRACT4,4-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 2 H-NMR quadrupole splittings (Dn Q ) and 2 H 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.

In Situ SAXS Measurement and Molecular Dynamics Simulation of Magnetic Alignment of Hexagonal LLC Nanostructures

“…The alignment of nanostructures is of increasing research interest and importance to applications as ordered nanostructures will provide unprecedented benefits in tissue engineering [1,2], drug delivery [3,4], gas permeation [5], and water purification [6,7]. Lyotropic liquid crystals (LLCs) can self-assemble and form unique continuous hexagonal nanostructures that can be used as templates to synthesize organic [8,9] and inorganic [8,10] nanomaterials of distinctive properties. Although this process is a promising route for the fabrication of large quantities of low cost nano-structured and ultra-thin materials, the lack of long-range order in the template structure prevents the formation of highly anisotropic hexagonal structures.…”

<em>In Situ</em> SAXS Measurement and Molecular Dynamics Simulation of Magnetic Alignment of Hexagonal LLC Nanostructures

“…The alignment of nanostructures is of increasing research interest and impartance to applications as ordered nanostructures will provide unprecedented benefits in tissue engineering [1,2], drug delivery [3,4], gas permeation [5], and water purification [6,7]. Lyotropic liquid crystals (LLCs) can self-assemble and form unique continuous hexagonal nanostructures that can be used as templates to sysnthesise organic [8,9] and inorganic [8,10] nanomaterials of distinctive properties. Although this process is a promising route for the fabrication of large quantities of low cost nano-structured and ultra-thin materials, the lack of long-range order in the template structure prevents the formation of highly anisotropic hexagonal structures.…”