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1.
ABSTRACTThe compound Ca3Co2O6 undergoes a transition into a spin-density wave (SDW) state near 24?K. Below ~10?K, this unstable SDW state coexists with a nearly- degenerate commensurate antiferromagnetic state as well as short-range magnetic order. Clear signatures of this strong magnetic disorder have been observed in the response of entropy to changing magnetic field and temperature. We performed a calorimetry study of Ca3Co2O6 and Ca3Co1.9Zn0.1O6 in order to compare their entropic responses at low temperature. Our results for Ca3Co2O6 reveal that ΔS(T, H)?≡?S(T, H)?S(T, H?=?0) increases as either temperature or magnetic field increase. In contrast, ΔS data for Ca3Co1.9Zn0.1O6 were relatively unresponsive to changes in temperature or field, suggesting that Zn substitution may reduce the low-temperature magnetic disorder observed in Ca3Co2O6. These results are discussed within the context of two cases (Ca3Co2O6 under applied pressure and Ca2.75R0.25Co2O6 (R?=?Dy, Lu)) in which a single magnetic ground state is stabilised. 相似文献
2.
Millions of people around the world suffer from psychiatric illnesses, causing unbearable burden and immense distress to patients and their families. Accumulating evidence suggests that inflammation may contribute to the pathophysiology of psychiatric disorders such as major depression and bipolar disorder. Copious studies have consistently shown that patients with mood disorders have increased levels of plasma tumor necrosis factor (TNF)-α. Given these findings, selective anti-TNF-α compounds were tested as a potential therapeutic strategy for mood disorders. This mini-review summarizes the results of studies that examined the mood-modulating effects of anti-TNF-α drugs. 相似文献
3.
Aleksandar Kremenovi Predrag Vuli 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(3):256-259
The X‐ray powder diffraction pattern that corresponds to the disordered state of kalsilite (potassium aluminium orthosilicate), KAlSiO4, is investigated. The directionality of (Al,Si)O4 tetrahedra within single six‐membered tetrahedral ring building units (S6R) could not be defined. With equal probability for the directionality of each tetrahedra within one S6R [free apex pointing up (U) or down (D)], an undefined sequence of U and D directionalities is needed to describe the S6R building units. The extinction conditions of disordered kalsilite are also different compared to ordered kalsilite within the space group P63. In disordered kalsilite, h0l and hhl reflections with l = 2n + 1 are systematically absent. 相似文献
4.
Protein–protein interactions (PPIs) play essential roles in many biological processes. In protein–protein interaction networks, hubs involve in numbers of PPIs and may constitute an important source of drug targets. The intrinsic disorder proteins (IDPs) with unstable structures can promote the promiscuity of hubs and also involve in many disease pathways, so they also could serve as potential drug targets. Moreover, proteins with similar functions measured by semantic similarity of gene ontology (GO) terms tend to interact with each other. Here, the relationship between hub proteins and drug targets based on GO terms and intrinsic disorder was explored. The semantic similarities of GO terms and genes between two proteins, and the rate of intrinsic disorder residues of each protein were extracted as features to characterize the functional similarity between two interacting proteins. Only using 8 feature variables, prediction models by support vector machine (SVM) were constructed to predict PPIs. The accuracy of the model on the PPI data from human hub proteins is as high as 83.72%, which is very promising compared with other PPI prediction models with hundreds or even thousands of features. Then, 118 of 142 PPIs between hubs are correctly predicted that the two interacting proteins are targets of the same drugs. The results indicate that only 8 functional features are fully efficient for representing PPIs. In order to identify new targets from IDP dataset, the PPIs between hubs and IDPs are predicted by the SVM model and the model yields a prediction accuracy of 75.84%. Further research proves that 3 of 5 PPIs between hubs and IDPs are correctly predicted that the two interacting proteins are targets of the same drugs. All results demonstrate that the model with only 8-dimensional features from GO terms and intrinsic disorder still gives a good performance in predicting PPIs and further identifying drug targets. 相似文献
5.
Vinutha V. Salian Badiadka Narayana Hemmige S. Yathirajan Mehmet Akkurt
mer elik Cem Cüneyt Ersanl Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(7):610-617
Four compounds are reported, all of which lie along a versatile reaction pathway which leads from simple carbonyl compounds to terphenyls. (2E)‐1‐(2,4‐Dichlorophenyl)‐3‐ [4‐(prop‐1‐en‐2‐yl)phenyl]prop‐2‐en‐1‐one, C18H14Cl2O, (I), prepared from 4‐(prop‐1‐en‐2‐yl)benzaldehyde and 2,4‐dichloroacetophenone, exhibits disorder over two sets of atomic sites having occupancies of 0.664 (6) and 0.336 (6). The related chalcone (2E)‐3‐(4‐chlorophenyl)‐1‐(4‐fluorophenyl)prop‐2‐en‐1‐one reacts with acetone to produce (5RS)‐3‐(4‐chlorophenyl)‐5‐[4‐(propan‐2‐yl)phenyl]cyclohex‐2‐en‐1‐one, C21H21ClO, (II), which exhibits enantiomeric disorder with occupancies at the reference site of 0.662 (4) and 0.338 (4) for the (5R) and (5S) forms; the same chalcone reacts with methyl 3‐oxobutanoate to give methyl (1RS,6SR)‐4‐(4‐chlorophenyl)‐6‐[4‐(propan‐2‐yl)phenyl]‐2‐oxocyclohex‐3‐ene‐1‐carboxylate, C23H23ClO3, (III), where the reference site contains both (1R,6S) and (1S,6R) forms with occupancies of 0.923 (3) and 0.077 (3), respectively. Oxidation, using 2,3‐dichloro‐5,6‐dicyano‐1,4‐benzoquinone, of ethyl (1RS,6SR)‐6‐(4‐bromophenyl)‐4‐(4‐fluorophenyl)‐2‐oxocyclohex‐3‐ene‐1‐carboxylate, prepared in a similar manner to (II) and (III), produces ethyl 4′′‐bromo‐4‐fluoro‐5′‐hydroxy‐1,1′:3′,1′′‐terphenyl‐4′‐carboxylate, C21H16BrFO3, (IV), which crystallizes with Z′ = 2 in the space group P. There are no significant intermolecular interactions in the structures of compounds (I) and (II), but for the major disorder component of compound (III), the molecules are linked into sheets by a combination of C—H...O and C—H...π(arene) hydrogen bonds. The two independent molecules of compound (IV) form two different centrosymmetric dimers, one built from inversion‐related pairs of C—H...O hydrogen bonds and the other from inversion‐related pairs of C—H...π(arene) hydrogen bonds. Comparisons are made with related compounds. 相似文献
6.
《Acta Crystallographica. Section C, Structural Chemistry》2017,73(11):994-1002
A complementary application of three analytical techniques, viz. multidimensional nuclear magnetic resonance spectroscopy (NMR), mass spectrometry (MS), and single‐crystal X‐ray diffractometry was required to identify and refine two natural products isolated from Millettia versicolor and solvent of crystallization. The two compounds, namely 3‐(2H‐1,3‐benzodioxol‐5‐yl)‐6‐methoxy‐8,8‐dimethyl‐4H ,8H‐pyrano[2,3‐h ]chromen‐4‐one, or durmillone, (I), and (2E )‐1‐(4‐{[(2E )‐3,7‐dimethylocta‐2,6‐dien‐1‐yl]oxy}‐2‐hydroxyphenyl)‐3‐(4‐hydroxyphenyl)prop‐2‐en‐1‐one, (II), could not be separated by routine column chromatography and cocrystallized in a 2:1 ratio with 0.13 molecules of ethanol solvent. Compound (II) and ethanol could not be initially identified by single‐crystal X‐ray analysis due to complex disorder in the aliphatic chain region of (II). Mass spectrometry ensured that (II) represented only one species disordered over several positions in the solid state, rather than several species cohabitating on the same crystallographic site. The atomic identification and connectivity in (II) were established by several 2D (two‐dimensional) NMR techniques, which in turn relied on a knowledge of its exact mass. The derived connectivity was then used in the single‐crystal analysis to model the disorder of the aliphatic chain in (II) over three positions and allowed identification of a partially occupied ethanol solvent molecule that was disordered over an inversion center. The disordered moieties were refined with restraints and constraints. 相似文献
7.
Tom Alberts Jeremy Clark Saša Kocić 《Stochastic Processes and their Applications》2017,127(10):3291-3330
We study a directed polymer model defined on a hierarchical diamond lattice, where the lattice is constructed recursively through a recipe depending on a branching number and a segment number . When it is known that the model exhibits strong disorder for all positive values of the inverse temperature , and thus weak disorder reigns only for (infinite temperature). Our focus is on the so-called intermediate disorder regime in which the inverse temperature vanishes at an appropriate rate as the size of the system grows. Our analysis requires separate treatment for the cases and . In the case we prove that when the inverse temperature is taken to be of the form for , the normalized partition function of the system converges weakly as to a distribution and does so universally with respect to the initial weight distribution. We prove the convergence using renormalization group type ideas rather than the standard Wiener chaos analysis. In the case we find a critical point in the behavior of the model when the inverse temperature is scaled as ; for an explicitly computable critical value the variance of the normalized partition function converges to zero with large when and grows without bound when . Finally, we prove a central limit theorem for the normalized partition function when . 相似文献
8.
Joshua Silva Eileen Carry Chen Xue Jifeng Zhang Jing Liang Jacques Y. Roberge Daryl L. Davies 《Molecules (Basel, Switzerland)》2021,26(6)
Alcohol use disorder (AUD) affects over 18 million people in the US. Unfortunately, pharmacotherapies available for AUD have limited clinical success and are under prescribed. Previously, we established that avermectin compounds (ivermectin [IVM] and moxidectin) reduce alcohol (ethanol/EtOH) consumption in mice, but these effects are limited by P-glycoprotein (Pgp/ABCB1) efflux. The current study tested the hypothesis that dihydromyricetin (DHM), a natural product suggested to inhibit Pgp, will enhance IVM potency as measured by changes in EtOH consumption. Using a within-subjects study design and two-bottle choice study, we tested the combination of DHM (10 mg/kg; i.p.) and IVM (0.5–2.5 mg/kg; i.p.) on EtOH intake and preference in male and female C57BL/6J mice. We also conducted molecular modeling studies of DHM with the nucleotide-binding domain of human Pgp that identified key binding residues associated with Pgp inhibition. We found that DHM increased the potency of IVM in reducing EtOH consumption, resulting in significant effects at the 1.0 mg/kg dose. This combination supports our hypothesis that inhibiting Pgp improves the potency of IVM in reducing EtOH consumption. Collectively, we demonstrate the feasibility of this novel combinatorial approach in reducing EtOH consumption and illustrate the utility of DHM in a novel combinatorial approach. 相似文献
9.
10.
基于扩展的Su-Schrieffer-Heeger紧束缚模型和非绝热动力学方法, 研究了共轭聚合物材料中均匀无序效应对极化子输运动力学的影响. 研究发现: 极化子的动力学输运过程由外加电场和均匀无序效应共同决定; 在大部分电场范围下, 均匀无序效应对极化子输运的影响不太明显, 几乎可以忽略; 但在弱电场下, 均匀无序效应不利于极化子输运. 与高斯型无序效应下极化子的输运过程相比, 具有均匀无序的薄膜形貌更有利于极化子输运. 相似文献