Highlights d TMED10 regulates the secretion of a broad spectrum of cytosolic UPS cargoes d TMED10 mediates the translocation of UPS cargoes into the vesicle d TMED10 facilitates UPS cargo entry into the ER-Golgi intermediate compartment d UPS cargo promotes TMED10 oligomerization for protein translocation

Molecular docking is a theoretical simulation method based on bioinformatics, which studies the interaction between molecules (such as ligands and receptors), and predicts their binding modes and affinity via a computer platform. This technology acts as a promising mean in medicinal chemistry such as structurebased rational drug design, which is accepted by researchers in the scientific community. During recent years, various fundamental studies involving biomolecular interaction in the food matrix have gradually emerged. The remarkable advantages of molecular docking such as predicting experiments are attracting increasing attention for its application potential in various fields. This review presents the theory and software development of molecular docking, and emphasises its application in the field of food science, including nutritional components and food safety. Moreover, the operational mechanisms of molecular docking are further summarised in this review.

Abstract:We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the thermoelectric properties of this already very promising thermoelectric material.Concerning the electronic properties, in addition to the band structure, we show that the Zn (Sb) crystallographically equivalent atoms are not exactly equivalent from the electronic point of view. Lattice dynamics, elastic and thermodynamic properties are found to be in good agreement with the experiments and they confirm the non equivalency of the zinc and antimony atoms from the vibrational point of view. The calculated elastic properties show a relatively weak anisotropy and the hardest direction is the y direction. We observe the presence of low energy modes involving both Zn and Sb atoms at about 5-6 meV, similarly to what has been found in Zn 4 Sb 3 and we suggest that the interactions of these modes with acoustic phonons could explain the relatively low thermal conductivity of ZnSb. Zinc vacancies are the most stable defects and this explains the intrinsic p-type conductivity of ZnSb.

We present a study of the thermodynamic and physical properties of Ta 5 Si 3 compounds by means of density functional theory based calculations. Among the three different structures (D8 m , D8 l , D8 8 ), the D8 l structure (Cr 5 B 3 -prototype) is the low temperature phase with a high formation enthalpy of -449.20kJ/mol, the D8 m structure (W 5 Si 3 -prototype) is the high temperature phase with a formation enthalpy of -419.36kJ/mol, and the D8 8 structure (Mn 5 Si 3 -prototype) is a metastable phase. The optimized lattice constants of the different Ta 5 Si 3 compounds are also in good agreement with the experimental data. The electronic density of states (DOS) and the bonding charge density have also been calculated to elucidate the bonding mechanism in these compounds and the results indicate that bonding is mostly of covalent nature.The elastic constants of the D8 m and D8 l structures have been calculated together with the different moduli. Finally, by using a quasiharmonic Debye model, the Debye temperature, the heat capacity, the coefficient of thermal expansion and the Grüneisen parameter have also been obtained in the present work. The transformation temperature (2303.7K) between the D8 m and the D8 l structures has been predicted by means of the Gibbs energy, and this predicted temperature (2303.7K) is close to the experimental value (2433.5K).

The susceptibilities to three organophosphate (OP) insecticides (malathion, chlorpyrifos, and phoxim), responses to three metabolic synergists [triphenyl phosphate (TPP), piperonyl butoxide (PBO), and diethyl maleate (DEM)], activities of major detoxification enzymes [general esterases (ESTs), glutathione S-transferases (GSTs), and cytochrome P450 monooxygenases (P450s)], and sensitivity of the target enzyme acetylcholinesterase (AChE) were compared between a laboratory-susceptible strain (LS) and a field-resistant population (FR) of the oriental migratory locust, Locusta migratoria manilensis (Meyen). The FR was significantly resistant to malathion (57.5-fold), but marginally resistant to chlorpyrifos (5.4) and phoxim (2.9). The malathion resistance of the FR was significantly diminished by TPP (synergism ratio: 16.2) and DEM (3.3), but was unchanged by PBO. In contrast, none of these synergists significantly affected the toxicity of malathion in the LS. Biochemical studies indicated that EST and GST activities in the FR were 2.1- to 3.2-fold and 1.2- to 2.0-fold, respectively, higher than those in the LS, but there was no significant difference in P450 activity between the LS and FR. Furthermore, AChE from the FR showed 4.0-fold higher activity but was 3.2-, 2.2-, and 1.1-fold less sensitive to inhibition by malaoxon, chlorpyrifos-oxon, and phoxim, respectively, than that from the LS. All these results clearly indicated that the observed malathion resistance in the FR was conferred by multiple mechanisms, including increased detoxification by ESTs and GSTs, and increased activity and reduced sensitivity of AChE to OP inhibition.

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ChemInform Abstract The reaction of the Cu halides (II) with the peptide ligands (I) which resemble part of the metal-chelating portion of the antitumor drug bleomycin affords the new title complexes (III) and (IV). (IIIa) crystallizes in P21/n with Z=4, (IVb) in P21/c with Z=4. In solution the compounds (III) dissociate into monomeric tetragonal Cu(II) complexes. Some magnetic properties of (III) and (IV) are discussed.

Enhanced photocatalytic activity for water splitting of blue-phase GeS and GeSe monolayers via biaxial straining.