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Exploring a novel target treatment on breast cancer: aloe-emodin mediated photodynamic therapy induced cell apoptosis and inhibited cell metastasis. - Anti-cancer agents in medicinal chemistry
Photodynamic therapy (PDT), as a clinical cancer therapy, is a mild therapy, which involves application of photosensitizers (PSs) which located in target cells and then be irradiated by corresponding wawelength. The activation of PSs generates radical oxygenspecies ( ROS) to exert a selective cytotoxic activity for the target cells. Aloeemodin (AE) has been found to be a anti-tumor agent in many studies, and it also demonstrated to be a photosensitizer in recent years. In order to study the mechanism of aloe-emodin as a photosensitizer. In the present study, we investigated the mechanisms of photo-cytotoxicity induced by aloe-emodin in breast cancer MCF-7 cells. Analysis of cell proliferation evidenced that there was a dramatically depression after photodynamic treatment with aseries of aloe-emodin concentration and light doses showed. We observed changes apoptosis and demonstrated that the mechanisms of apoptosis were involved of mitochondrial and endoplasmic reticulum death pathway. The capacity of adhesion, migration and invasion of breast cells were measured usingWST8 and transwell assay and demonstrated that AE-PDT significantly inhibited adhesion, migration and invasion of MCF-7cells. The expression of MMP2, MMP9, VEGF and Nrf2 demonstrated that the metastasis was related to oxidative stress. Analysis of changes in cytoskeleton components (F-actin) evidenced cytoskeleton disorganization after treatment with AE-PDT. Taken together, the present results indicated that PDT with aloe emodin effectively suppressed cancer development in MCF-7cells, suggesting the potential of AE as one new photosensitizer in PDT can provide a new modility for treating cancer.
Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors. - The Journal of chemical physics
We perform a systematic comparison of the finite-temperature structure and properties of four bulk semiconductors (PbS, PbTe, ZnS, and ZnTe) predicted by eight popular exchange-correlation functionals from quasi-harmonic lattice-dynamics calculations. The performance of the functionals in reproducing the temperature dependence of a number of material properties, including lattice parameters, thermal-expansion coefficients, bulk moduli, heat capacities, and phonon frequencies, is evaluated quantitatively against available experimental data. We find that the phenomenological over- and under-binding characteristics of the local-density approximation and the PW91 and Perdew-Burke-Enzerhof (PBE) generalised-gradient approximation (GGA) functionals, respectively, are exaggerated at finite temperature, whereas the PBEsol GGA shows good general performance across all four systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) and revTPSS meta-GGAs provide relatively small improvements over PBE, with the latter being better suited to calculating structural and dynamical properties, but both are considerably more computationally demanding than the simpler GGAs. The dispersion-corrected PBE-D2 and PBE-D3 functionals perform well in describing the lattice dynamics of the zinc chalcogenides, whereas the lead chalcogenides appear to be challenging for these functionals. These findings show that quasi-harmonic calculations with a suitable functional can predict finite-temperature structure and properties with useful accuracy, and that this technique can serve as a means of evaluating the performance of new functionals in the future.
Effect of disorder on the contact probability of elongated conformations of biopolymers. - Physical review. E, Statistical, nonlinear, and soft matter physics
Biopolymers are characterized by heterogeneous interactions, and usually perform their biological tasks forming contacts within domains of limited size. Combining polymer theory with a replica approach, we study the scaling properties of the probability of contact formation in random heteropolymers as a function of their linear distance. It is found that, close to or above the Î¸ point, it is possible to define a contact probability which is typical (i.e., "self-averaging") for different realizations of the heterogeneous interactions, and which displays an exponential cutoff, dependent on temperature and on the interaction range. In many cases this cutoff is comparable with the typical sizes of domains in biopolymers. While it is well known that disorder causes interesting effects at low temperature, the behavior elucidated in the present study is an example of a nontrivial effect at high temperature.
A many-body term improves the accuracy of effective potentials based on protein coevolutionary data. - The Journal of chemical physics
The study of correlated mutations in alignments of homologous proteins proved to be successful not only in the prediction of their native conformation but also in the development of a two-body effective potential between pairs of amino acids. In the present work, we extend the effective potential, introducing a many-body term based on the same theoretical framework, making use of a principle of maximum entropy. The extended potential performs better than the two-body one in predicting the energetic effect of 308 mutations in 14 proteins (including membrane proteins). The average value of the parameters of the many-body term correlates with the degree of hydrophobicity of the corresponding residues, suggesting that this term partly reflects the effect of the solvent.
Conformational dependence of the circular dichroism spectra of single amino acids from plane-waves-based density functional theory calculations. - The journal of physical chemistry. B
We study the conformational dependence of circular dichroism (CD) spectra of amino acid molecules by means of an efficient ab initio DFT approach which is free from the typical gauge invariance issues arising with the use of localized basis sets and/or real-space grids. We analyze the dependence of the chiroptical spectra on the backbone dihedrals in the specific case of alanine and consider the role of side chain degrees of freedom at the examples of leucine, phenylalanine, and serine, whose side chains have different physicochemical properties. The results allow one to identify the most diagnostic regions of the CD spectra and to critically compare the conformations which match the experimental CD data with conformations extracted from the rotamer library. The inclusion of a solvation shell of explicit water molecules and its effect on the CD spectrum are analyzed at the example of alanine.
An interacting quantum atoms analysis of the metal-metal bond in [M2(CO)8]n systems. - The journal of physical chemistry. A
The metal-metal interaction in policarbonyl metal clusters remains one of the most challenging and controversial issues in metal-organic chemistry, being at heart of a generalized understanding of chemical bonding and of specific applications of these molecules. In this work, the interacting quantum atoms (IQA) approach is used to study the metal-metal interaction in dimetal polycarbonyl dimers, analyzing bridged (Co2(CO)8)), semibridged ([FeCo(CO)8](-)) and unbridged (Co2(CO)8, [Fe2(CO)8](2-)) clusters. In all systems, a delocalized covalent bond is found to occur, involving the metals and the carbonyls, but the global stability of the dimers mainly originates from the Coulombic attraction between the metals and the oxygens.
First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3). - Dalton transactions (Cambridge, England : 2003)
We present a first principles static and dynamical study of the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3), with a view to arriving at an understanding of how the variation in the electronic properties of the metal sites and ligands can influence the dynamics of the resulting complexes. A broad range of behaviour was observed, encompassing stable classical minima (M = Os, L = NH3 and M = Ru, L = PH3) to stable Î·(2)-H2 non-classical minima (M = Fe, L = PF3 and M = Ru, L = PH3 or PF3), with the other structures exhibiting dynamical behaviour that spontaneously converted between the classical and non-classical states during the molecular dynamics simulations. The importance of a small L(axial)-M-L(axial) angle in stabilising the non-classical state is highlighted, as is a short Î·(2)-H2Â·Â·Â·H(cis) distance in non-classical complexes that spontaneously convert to the classical form. We also investigated the changes in the electronic structure of the complex FeH4(PH3)3 during a Î·(2)-H2 bond breaking/bond making reaction and observed direct evidence of the 'cis effect', whereby a neighbouring hydride ligand acts to stabilise the intermediate classical state.
Transferable Force Field for Metal-Organic Frameworks from First-Principles: BTW-FF. - Journal of chemical theory and computation
We present an ab-initio derived force field to describe the structural and mechanical properties of metal-organic frameworks (or coordination polymers). The aim is a transferable interatomic potential that can be applied to MOFs regardless of metal or ligand identity. The initial parametrization set includes MOF-5, IRMOF-10, IRMOF-14, UiO-66, UiO-67, and HKUST-1. The force field describes the periodic crystal and considers effective atomic charges based on topological analysis of the Bloch states of the extended materials. Transferable potentials were developed for the four organic ligands comprising the test set and for the associated Cu, Zn, and Zr metal nodes. The predicted materials properties, including bulk moduli and vibrational frequencies, are in agreement with explicit density functional theory calculations. The modal heat capacity and lattice thermal expansion are also predicted.
Tunable trimers: using temperature and pressure to control luminescent emission in gold(I) pyrazolate-based trimers. - Chemistry (Weinheim an der Bergstrasse, Germany)
A systematic investigation into the relationship between the solid-state luminescence and the intermolecular Auâ‹…â‹…â‹…Au interactions in a series of pyrazolate-based gold(I) trimers; tris(Î¼2 -pyrazolato-N,N')-tri-gold(I) (1), tris(Î¼2 -3,4,5- trimethylpyrazolato-N,N')-tri-gold(I) (2), tris(Î¼2 -3-methyl-5-phenylpyrazolato-N,N')-tri-gold(I) (3) and tris(Î¼2 -3,5-diphenylpyrazolato-N,N')-tri-gold(I) (4) has been carried out using variable temperature and high pressure X-ray crystallography, solid-state emission spectroscopy, Raman spectroscopy and computational techniques. Single-crystal X-ray studies show that there is a significant reduction in the intertrimer Auâ‹…â‹…â‹…Au distances both with decreasing temperature and increasing pressure. In the four complexes, the reduction in temperature from 293 to 100â€…K is accompanied by a reduction in the shortest intermolecular Auâ‹…â‹…â‹…Au contacts of between 0.04 and 0.08â€…Ã…. The solid-state luminescent emission spectra of 1 and 2 display a red shift with decreasing temperature or increasing pressure. Compound 3 does not emit under ambient conditions but displays increasingly red-shifted luminescence upon cooling or compression. Compound 4 remains emissionless, consistent with the absence of intermolecular Auâ‹…â‹…â‹…Au interactions. The largest pressure induced shift in emission is observed in 2 with a red shift of approximately 630â€…cm(-1) per GPa between ambient and 3.80â€…GPa. The shifts in all the complexes can be correlated with changes in Auâ‹…â‹…â‹…Au distance observed by diffraction.Â© 2014 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
Ligand design for long-range magnetic order in metal-organic frameworks. - Chemical communications (Cambridge, England)
We report a class of ligands that are candidates to construct metal-organic frameworks with long-range magnetic order between transition metal centres. Direct quantum chemical calculations predict NÃ©el temperatures exceeding 100 K for the case of Mn.
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