Identification of active compounds from medicinal plant extracts using gas chromatography-mass spectrometry and multivariate data analysis

Conventional methods of drug discovery from natural products include bioassay-guided fractionation, which is tedious and has low efficiency. The aim of this work is to develop a platform method to rapidly identify bioactive compounds from crude plant extracts and their partially purified fractions using multivariate data analysis (MVDA). Soxhlet extraction and liquid-liquid fractionation were used to prepare different extracts and fractions from the leaves of a medicinal plant, Ardisia elliptica. The extracts and fractions were analysed chemically using GC-MS, and their ability to inhibit platelet aggregation was investigated. Two MVDA methods were developed and optimised to analyse the results. In the first method, compounds with the highest contribution scores for biological activity calculated by different models were listed as potential antiplatelet compounds. For the second MVDA method, a correlation of the concentrations of constituents and biological activities in the various extracts and fractions for each compound was done. Compounds with the highest correlation coefficients were identified as potential antiplatelet compounds. One of the predicted components was isolated, purified and confirmed to possess antiplatelet effects. This platform method can be developed and optimised for other plant extracts and biological activities, thus reducing time and cost of drug discovery while improving efficiency.     

Comparison of magnetic properties of DNA-cetyltrimethyl ammonium complex with those of natural DNA

We prepared the DNA-cetyltrimethyl ammonium complex, as well as the same complex intercalated with stable organic free radicals, and studied their magnetic properties by electron magnetic resonance (EMR) spectroscopy and by measuring the magnetization on a superconducting quantum interference device (SQUID). The UV-vis and CD spectra of DNA-quaternary alkyl ammonium complex (DNA--Q+) in organic solvent clearly demonstrated that it retained the double helical B-form conformation. The interhelical spacing of double strand DNA (dsDNA) increased when the counter ions (Na+) of phosphate groups of the natural DNA were replaced with the long alkyl quaternary ammonium groups. The inter-helical distance of DNA-cetyltrimethyl ammonium (CTMA) was 39.1  as confirmed by X-ray diffractometry. In general, the magnetization of the DNA-CTMA complex solid was found to be significantly lower than that of natural DNA. Moreover, intercalation of the complex with stable organic free radicals did not improve magnetization, which again was in marked contrast to natural DNA. EMR spectroscopic behavior of the complex in the solid state also was quite different from that of natural DNA: The unique broad EMR signal of natural DNA in the low field region with g-value greater than 10 disappeared in the DNA-CTMA complex.     

Nanopatterning of mesoporous inorganic oxide films for efficient light harvesting of dye-sensitized solar cells

Nanopatterning provides facile process to well-arrayed mesoporous inorganic oxide films at low cost by using readily available pastes and elastomeric nanostamps. The fabricated nanopattern boosted the light-harvesting efficiency of dye-sensitized solar cells (DSSCs) by a light-trapping technique. The iodine-free solid-state DSSCs showed a 40 % increase in the current density and high efficiency (7.03 %).     

Inclusion and dielectric properties of a vinylidene fluoride oligomer in coordination nanochannels

The dynamics of oligo(vinylidene fluoride) (OVDF) confined in regular nanochannels of a porous coordination polymer (PCP) was studied by means of dielectric spectroscopy. The OVDF chains in the PCP nanopores showed two Arrhenius-type relaxation processes at lower temperatures than the relaxation temperature observed for the neat OVDF, showing the enhanced mobility of the confined OVDF.     

Thermal decomposition mechanism of 1-ethyl-3-methylimidazolium bromide ionic liquid

In order to better understand the volatilization process for ionic liquids, the vapor evolved from heating the ionic liquid 1-ethyl-3-methylimidazolium bromide (EMIM(+)Br(-)) was analyzed via tunable vacuum ultraviolet photoionization time-of-flight mass spectrometry (VUV-PI-TOFMS) and thermogravimetric analysis mass spectrometry (TGA-MS). For this ionic liquid, the experimental results indicate that vaporization takes place via the evolution of alkyl bromides and alkylimidazoles, presumably through alkyl abstraction via an S(N)2 type mechanism, and that vaporization of intact ion pairs or the formation of carbenes is negligible. Activation enthalpies for the formation of the methyl and ethyl bromides were evaluated experimentally, ΔH(?)(CH(3)Br) = 116.1 ± 6.6 kJ/mol and ΔH(?)(CH(3)CH(2)Br) = 122.9 ± 7.2 kJ/mol, and the results are found to be in agreement with calculated values for the S(N)2 reactions. Comparisons of product photoionization efficiency (PIE) curves with literature data are in good agreement, and ab initio thermodynamics calculations are presented as further evidence for the proposed thermal decomposition mechanism. Estimates for the enthalpy of vaporization of EMIM(+)Br(-) and, by comparison, 1-butyl-3-methylimidazolium bromide (BMIM(+)Br(-)) from molecular dynamics calculations and their gas phase enthalpies of formation obtained by G4 calculations yield estimates for the ionic liquids' enthalpies of formation in the liquid phase: ΔH(vap)(298 K) (EMIM(+)Br(-)) = 168 ± 20 kJ/mol, ΔH(f,?gas)(298 K) (EMIM(+)Br(-)) = 38.4 ± 10 kJ/mol, ΔH(f,?liq)(298 K) (EMIM(+)Br(-)) = -130 ± 22 kJ/mol, ΔH(f,?gas)(298 K) (BMIM(+)Br(-)) = -5.6 ± 10 kJ/mol, and ΔH(f,?liq)(298 K) (BMIM(+)Br(-)) = -180 ± 20 kJ/mol.     

Designed cyanide- and phenoxide-bridged Fe(III)Mn(III) single-molecule magnet constructed by highly blocked paramagnetic precursors

A tetranuclear Fe(III)(2)Mn(III)(2) compound was prepared using highly blocked precursors. The well-isolated molecular entity associated with appropriate magnetic anisotropy allows for single-molecule magnet behavior.     

A two-dimensional domain decomposition technique for the simulation of quantum-scale devices

The simulation of realistically sized devices under the Non-Equilibrium Greens Function (NEGF) formalism typically requires prohibitive amounts of memory and computation time. In order to meet the rising computational challenges associated with quantum-scale device simulation we offer a 2-D domain decomposition technique. This technique is applicable to a large class of atomistic and spatial simulation problems. Considering a decomposition along both the cross section and length of the device, the framework presented in this work ensures efficient distribution of both memory and computation based upon the underlying device structure. As an illustration we stably generate the density of states and transmission, under the NEGF formalism, for the atomistic-based simulation of square 5 nm cross section silicon nanowires consisting of over one million atomic orbitals.     

The ac conductivity and complex impedance of CuO-doped (Ba0.5Sr0.5)TiO3 ceramic

The AC conductivity and complex impedance spectroscopy of CuO-doped (Ba_0.5Sr_0.5)TiO₃ ceramic were investigated. X-ray diffraction analysis showed that CuO-doped (Ba_0.5Sr_0.5)TiO₃ has a perovskite structure without any pyrochlore phase. Frequency dependent dielectric permittivity was discussed at a different temperature range. The activation energy was calculated and discussed through the Arrehnius equation from the ac conductivity with different frequency plots. CuO-doped (Ba_0.5Sr_0.5)TiO₃ ceramics have a negative temperature coefficient of resistivity. Dependence of impedance spectroscopy on frequency and temperature showed that the conduction process in the CuO-doped (Ba_0.5Sr_0.5)TiO₃ ceramic follows the thermally activated conduction mechanism.