Density Functional Theory Studies on the Intermolecular Interactions of Five Aza-calix[6]arene Host with HMX

Five fully optimized structures of complexes between aza-calix[6]arene host monomers（Ma～Me） and complexes（a～e） have been obtained at the B3LYP/6-31G（d） level.Natural bond orbital（NBO） analysis was performed to reveal the origin of the interaction.The intermolecular interaction energy was evaluated with basis set superposition error correction（BSSE） and zero point energy correction（ZPEC）.The B3LYP/6-31G（d） calculations on the five complexes have shown that the greatest interaction（–13.98 kJ/mol） is found in the complex between HMX and hexa-aza-calix[3]-p-tri-arene[3]-2-amido-1,3,5-tri-azine.The results have indicated that intermolecular interaction energies of aza-calix[6]arenes with substituted group are stronger than those without substituted group,and those with amido are greater than with nitryl.Thus,hexa-azacalix[3]-p-tri-arene[3]-2-amido-1,3,5-tri-azine is rather equal to eliminate HMX from explosive waste water.

Generation of breathing solitons in the propagation and interactions of Airy–Gaussian beams in a cubic–quintic nonlinear medium

Using the split-step Fourier transform method, we numerically investigate the generation of breathing solitons in the propagation and interactions of Airy–Gaussian（AiG） beams in a cubic–quintic nonlinear medium in one transverse dimension. We show that the propagation of single AiG beams can generate stable breathing solitons that do not accelerate within a certain initial power range. The propagation direction of these breathing solitons can be controlled by introducing a launch angle to the incident AiG beams. When two AiG beams accelerated in opposite directions interact with each other,different breathing solitons and soliton pairs are observed by adjusting the phase shift, the beam interval, the amplitudes,and the light field distribution of the initial AiG beams.

The atmospheric hinder for intraseasonal sea-air interaction over the Bay of Bengal during Indian summer monsoon in CMIP6

The surroundings of the Bay of Bengal(Bo B)suffer a lot from the extreme rainfall events during Indian summer monsoon(ISM).Previous studies have proved that the sea-air interaction is an important factor for the monsoonal precipitation.Using the 6th Coupled Modol Inter-comparison Project(CMIP6)models,this study examined the biases of surface heat flux,which is the main connection between atmosphere and ocean.Results show that although CMIP6 have a better simulation of intraseasonal sea surface temperature(SST)anomalies over Bo B than the previous ones,the“atmospheric blockage”still delays the response of latent heat flux to the oceanic forcing.Specifically,during the increment of positive latent heat flux in CMIP6,the negative contribution from wind effects covers most of the positive contribution from humidity effects,due to the underestimate of humidity effects.Further diagnostic analysis denote that the surface air humidity has a quarter of a phase ahead of warm SST in observation,but gets wet along with the warm SST accordingly in most CMIP6 models.As a result,the simulated transfer of intraseasonal moisture flux is hindered between ocean and atmosphere.Therefore,as a bridge between both sides,the atmospheric boundary layer is essential for a better sea-air coupled simulation,especially when the atmospheric and the oceanic variabilities involved in a climate model becomes increasingly sophisticated.The surface air humidity and boundary layer processes require more attention as well as better simulations.

CYCLIC DEFORMATION OF FACE CENTERED CUBIC CRYSTALS AND ITS DISLOCATION INTERACTION MODEL——Ⅱ.DISLOCATION INTERACTION MODEL OF CYCLIC DEFORMATION

A dislocation interaction model has been proposed for cyclic deformation of fcc crystals.Ac- cording to this model,cyclic stress-strain responses and saturation dislocation structures of a crystal are associated with the modes and intensities of dislocation interactions between slip systems active in the crystal; and,hence,may be predicted by the location of its tensile axis in the crystallographic triangle.This model has successfully explained the different behaviours of double-slip crystals and multi-slip behaviours of some crystals with orientations usually con- sidered as single-slip ones.

Mutual regulation of microglia and astrocytes after Gas6 inhibits spinal cord injury

Invasive inflammation and excessive scar formation are the main reasons for the difficulty in repairing nervous tissue after spinal cord injury.Microglia and astrocytes play key roles in the spinal cord injury micro-environment and share a close interaction.However,the mechanisms involved remain unclear.In this study,we found that after spinal cord injury,resting microglia(M0)were polarized into pro-inflammatory phenotypes(MG1 and MG3),while resting astrocytes were polarized into reactive and scar-forming phenotypes.The expression of growth arrest-specific 6(Gas6)and its receptor Axl were significantly down-regulated in microglia and astrocytes after spinal cord injury.In vitro experiments showed that Gas6 had negative effects on the polarization of reactive astrocytes and pro-inflammatory microglia,and even inhibited the cross-regulation between them.We further demonstrated that Gas6 can inhibit the polarization of reactive astrocytes by suppressing the activation of the Yes-associated protein signaling pathway.This,in turn,inhibited the polarization of pro-inflammatory microglia by suppressing the activation of the nuclear factor-κB/p65 and Janus kinase/signal transducer and activator of transcription signaling pathways.In vivo experiments showed that Gas6 inhibited the polarization of pro-inflammatory microglia and reactive astrocytes in the injured spinal cord,thereby promoting tissue repair and motor function recovery.Overall,Gas6 may play a role in the treatment of spinal cord injury.It can inhibit the inflammatory pathway of microglia and polarization of astrocytes,attenuate the interaction between microglia and astrocytes in the inflammatory microenvironment,and thereby alleviate local inflammation and reduce scar formation in the spinal cord.

A Conformational Study on the Interaction of Saporin-S6 with Phospholipid Vesicles

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Vibrational, rotational, and triaxiality features in extended O(6) dynamical symmetry of IBM using three-body interactions

The shape transition between the vibrational U(5)and deformed c-unstable O(6)dynamical symmetries of sd interacting boson model has been investigated by considering a modified O(6)Hamiltonian,providing that the coefficients of the Casimir operator of O(5)are N-dependent,where N is the total number of bosons.The modified O(6)Hamiltonian does not contain the number operator of the d boson,which is responsible for the vibrational motions.In addition,the deformation features can be achieved without using the SU(3)limit by adding to the O(6)dynamical symmetry the three-body interaction[QQQ]^(0),where Q is the O(6)symmetric quadrupole operator.Moreover,triaxiality can be generated through the inclusion of the cubic d-boson interaction[d+d+d+]^(3)·∣ddd∣^(3).The classical limit of the potential energy surface(PES),which represents the expected value of the total Hamiltonian in a coherent state,is studied and examined.The modified O(6)model is applied to the even–even^124-132 Xe isotopes.The parameters for the Hamiltonian and the PESs are calculated using a simulated search program to obtain the minimum root mean square deviation between the calculated and experimental excitation energies and B(E2)values for a number of low-lying levels.A good agreement between the calculations and experiment results is found.

The similarity of interactions between (3+1)D spatiotemporal optical solitons in both the dispersive medium with cubic-quintic nonlinearity and the saturable medium

By making use of the split-step Fourier method, this paper numerically simulates dynamical behaviors, including repulsion, fusion, scattering and spiraling of colliding （3＋1）D spatiotemporal solitons in both the dispersive medium with cubic-quintic and the saturable medium. Careful comparison of the colliding behaviors in these two media is presented. Although the origin of the nonlinearities is different in these two media, the obtained results show that the dynamical behaviors are very similar. This presents additional evidence to support the supposition of universality of interactions between solitons.

Impact of Drug-Drug Interaction between CDK4/6 Inhibitors and Proton Pump Inhibitors on Survival Outcomes in the Treatment of Metastatic Breast Cancer—Real World Data from a Portuguese Center

Introduction: Proton pump inhibitors (PPi) are widely prescribed, including in patients undergoing treatment for advanced breast cancer (ABC). Due to the pharmacokinetic characteristics of the CDK4/6 inhibitor (Ci) palbociclib a drug interaction with PPi was hypothesized. It was shown in a retrospective study that this association was an independent predictive factor for worse progression-free survival (PFS). Objective: To verify the impact of concomitant administration of PPi with Ci on overall survival (OS) and PFS. Material and Methods: This is a retrospective cohort study of patients treated with Ci for HR+HER2-ABC in the period from Feb/2017 to Aug/2020. SPSS software was used for data processing. Univariate analysis was done by the Kaplan-Meier method and log-rank test, and multivariate analysis by COX regression. P-value < 0.05 was considered significant. Results: 80 patients were included. The median age at diagnosis of ABC was 56 years (25 - 75). Treatment with Ci was 1st line for ABC in 68.8%. Choice of Ci was palbociclib in 73.8% (n = 59) and ribociclib in 26.3% (n = 21). The hormone partner was a nonsteroidal aromatase inhibitor in 45.0%, and fulvestrant in 55.0% of cases. 37.5% of patients were on PPi, and 70.0% of them were during the entire treatment (23.3% omeprazole, 73.4% pantoprazole, 3.3% others). Patients taking concomitant PPi and Ci had lower OS (OS-3 years 42.6% vs. 63.4%, p = 0.254) and PFS (PFS med 15 m. vs. 21 m., p = 0.733), although with no statistically significant difference. Discussion: In the sample, there was a numerical difference, without the statistical significance in the use of PPi in the survival of patients under Ci. This difference could be more evident with a longer follow-up and a larger sample size. This study intends to alert to the growing importance of checking for drug interactions. Polymedication, advanced age and the presence of several comorbidities are real problems in patients with ABC. Conclusion: Real-world data from this center demonstrate a negative, non-statistically significant impact of PPi treatment on survival outcomes, in patients treated with Ci for HR+HER2-ABC.

A Ternary Ruthenium（II） 2,2′ ：6′,2″-Terpyridine Complex Having Intramolecular Tr-Tr Stacking Interaction with Ancillary Benzyl Groups of the Mixed Ligand

A new ruthenium（II） complex with two different types oftridentate ligands was synthesized, 2,2′：6′,2″-terpyridine （tpy） and 2,6-Bis（（N-benzyl）aminomethyl）pyridine （bbap）： [Ru（tpy）（bbap）]2＋ （1）. This compound was designed to form intramolecular π-π stacking interaction between tpy and substituted benzyl groups of bbap. The single-crystal X-ray diffraction analysis revealed that 1 crystallized with orthorhombic space group Aea2 and the ruthenium center has a distorted octahedral coordination geometry with fully chelated tpy and bbap ligands. Simultaneously, in the crystal structure of 1, the central part of ligating tpy was stacked and sandwiched with a pair of capped benzyl substituent groups of bbap, the nearest atomic distance being N...C = 3.28 A.

基于修正三次样条插值的红外SF_(6)气体传感器高精度标定方法

针对红外SF_(6)气体传感器存在温漂及标定精度较低的问题,提出一种基于修正三次样条插值的传感器高精度标定方法。采集传感器在不同温度、不同体积分数下的输出电压,按照误差小于总量程的2%为标准设置插值步长,对输出电压-体积分数曲线进行三次样条插值。在此基础上,利用相对误差的平均值修正插值结果。通过线性插值对同一体积分数的温度进行补偿,最终得到SF_(6)气体体积分数预测模型。对6只红外SF_(6)气体传感器分别使用三次样条插值、三次Hermite插值和多项式函数拟合的方法进行数据插值标定。结果显示:采用修正三次样条插值的标定方法可将误差控制在1.2%以内,标定的数据合格率达到99%。该方法标定过程简单、精度高,并且考虑了温度的影响,可广泛应用于大批量红外传感器标定。

MLF1IP、SIRT6在胃癌组织中的表达及意义

目的探讨人髓细胞白血病因子1相互作用蛋白基因(MLF1IP)、沉默信息调节因子6(SIRT6)在胃癌组织中的表达及临床意义。方法选取2019年12月至2022年12月本院收治80例胃癌患者的临床病历资料。检测胃癌组织与癌旁组织中MLF1IP、SIRT6的表达情况,分析MLF1IP、SIRT6表达与胃癌临床病理特征的关系。随访并绘制生存曲线。结果癌组织中MLF1IP阳性表达率为65.0%(52/80),高于癌旁组织的31.3%(25/80),差异具有统计学意义(P<0.05);胃癌组织中SIRT6阳性表达率为58.6%(47/80),低于癌旁组织的88.6%(71/80),差异具有统计学意义(P<0.05)。SIRT6表达、MLF1IP表达与年龄、性别、分型、BMI无相关(P>0.05);与TNM分期、病理学分级、肿瘤直径、淋巴结转移、淋巴血管间隙浸润有关(P<0.05)。SIRT6阳性表达组生存率为85.11%(40/47),SIRT6阴性表达组生存率为63.64%(21/33),差异均有统计学意义(P<0.05);MLF1IP阳性表达组生存率为69.23%(36/52),MLF1IP阴性表达组生存率为89.29%(25/28),差异有统计学意义(P<0.05)。结论胃癌组织中MLF1IP表达升高,SIRT6表达降低,且MLF1IP、SIRT6阳性表达与胃癌临床特征存在相关,且MLF1IP、SIRT6表达与胃癌预后生存相关密切。

Selective recognition of PTRE1 transcripts mediated by protein-protein interaction between the m^(6)A reader ECT2 and PTRE1

N^(6)-methyladenosine (m^(6)A) is a prevalent internal post-transcriptional modification in eukaryotic RNAs executed by m^(6)A-binding proteins known as “readers.” Our previous research demonstrated that the Arabidopsis m^(6)A reader ECT2 positively regulates transcript levels of the proteasome regulator PTRE1 and several 20S proteasome subunits, thereby enhancing 26S proteasome activity. However, mechanism underlying the selective recognition of m^(6)A targets by readers, such as ECT2, remains elusive. In this study, we further demonstrate that ECT2 physically interacts with PTRE1 and several 20S proteasome subunits. This interaction, which occurs on the ribosome, involves the N terminus of PTRE1, suggesting that ECT2 might bind to the nascent PTRE1 polypeptide. Deleting ECT2’s protein interaction domain impairs its mRNA-binding ability, whereas mutations in the m^(6)A-RNA-binding site do not affect protein-protein interactions. Moreover, introducing a novel protein-binding domain into ECT2 increases transcript levels of proteins interacting with this domain. Our findings indicate that interaction with the PTRE1 protein enhances ECT2’s binding to PTRE1 m^(6)A mRNAs during translation, thereby regulating PTRE1 mRNA levels.

Parallel Sensing in Metaverses: Virtual-Real Interactive Smart Systems for “6S” Sensing

In the construction of Metaverses,sensors that are referred to as the“bridge of information transmission”,play a key role.The functionality and efficiency of today’s sensors,which operate in a manner similar to physical sensing,are frequently constrained by their hardware and software.In this research,we proposed the Parallel Sensing framework,which includes background,concept,basic methods and typical application of parallel sensing.In our formulation,sensors are redefined as the integration of real physical sensors and virtual software-defined sensors based on parallel intelligence,in order to boost the performance of the sensors.Each sensor will have a parallel counterpart in the virtual world within the framework of parallel sensing.Digital sensors serve as the brain of sensors and maintain the same properties as physical sensors.Parallel sensing allows physical sensors to operate in discrete time periods to conserve energy,while cloud-based descriptive,predictive,and prescriptive sensors operate continuously to offer compensation data and serve as guardians.To better illustrate parallel sensing concept,we show some example applications of parallel sensing such as parallel vision,parallel point cloud and parallel light fields,both of which are designed by construct virtual sensors to extend small real data to virtual big data and then boost the performance of perception models.Experimental results demonstrate the effective of parallel sensing framework.The interaction between the real and virtual worlds enables sensors to operate actively,allowing them to intelligently adapt to various scenarios and ultimately attain the goal of“Cognitive,Parallel,Crypto,Federated,Social and Ecologic”6S sensing.

Screening for Novel Binding Proteins Interacting with Human Papillomavirus Type 18 E6 Oncogene in the Hela cDNA Library by Yeast Two-Hybrid System

To screen for novel binding proteins interacting with high-risk HPV 18 E6 oncogene, the strain AH 109 was transformed with pGBKT7-HPV 18 E6 plasmid, and subsequent transference was utilized to screen for interacting proteins with HPV 18 E6 in human Hela cDNA library. HPV 18 E6 mRNA was expressed in yeast and there was no self-activation and toxicity in AH109. Seven proteins that interacted with HPV18 E6, including transmembrane protein 87B, phosphonoformate immuno-associated protein 5, vimentin, KM-HN-1 protein, dedicator of cytokinesis 7, vaccinia related kinase 2 and a hypothetical protein, were identified. It was suggested that yeast two-hybrid system is an efficient for screening interacting proteins. The high-risk HPV 18 E6 oncogene may interact with the proteins, which may be associated with signal transduction and transcriptional control, epithelial cell invasion and migration, as well as humoral and cellular immune etc. This investigation provides functional clues for further exploration of potential oncogenesis targets for cancer biotherapy.

Genetics of non-alcoholic fatty liver disease: From susceptibility and nutrient interactions to management

Genetics plays an important role in determining the susceptibility of an individual to develop a disease. Complex, multi factorial diseases of modern day(diabetes, cardiovascular disease, hypertension and obesity) are a result of disparity between the type of food consumed and genes, suggesting that food which does not match the host genes is probably one of the major reasons for developing life style diseases. Non-alcoholic fatty liver is becoming a global epidemic leading to substantial morbidity. While various genotyping approaches such as whole exome sequencing using next generation sequencers and genome wide association studies have identified susceptibility loci for non-alcoholic fatty liver disease(NAFLD) including variants in patatin-like phospholipase domain containing 3 and transmembrane 6 superfamily member 2 genes apart from others; nutrient based studies emphasized on a combination of vitamin D, E and omega-3 fatty acids to manage fatty liver disease. However majority of the studies were conducted independent of each other and very few studies explored the interactions between the genetic susceptibility and nutrient interactions. Identifying such interactions will aid in optimizing the nutrition tailor made to an individual's genetic makeup, thereby aiding in delaying the onset of the disease and its progression. The present topic focuses on studies that identified the genetic susceptibility for NAFLD, nutritional recommendations, and their interactions for better management of NAFLD.

OsSPL10 controls trichome development by interacting with OsWOX3B at both transcription and protein levels in rice(Oryza sativa L.)

Plant trichomes are a specialized cellular tissue that functions in resistance to biotic and abiotic stresses.In rice,three transcription-factor genes:OsWOX3B,HL6,and OsSPL10,have been found to control trichome development.Although studies have shown interactions between the three genes,their full relationship in trichome development is unclear.We found that the expression levels of OsWOX3B and HL6 were both reduced in OsSPL10-knockout plants but increased in OsSPL10-overexpression plants,suggesting that OsSPL10 positively regulates their expression.Physical interaction between OsSPL10 and OsWOX3B was found both in vivo and in vitro and attenuated their abilities to bind to the promoter of HL6 to activate its transcription.This mechanism may regulate trichome length by adjusting the expression of HL6.A rice gene network regulating trichome development is proposed.

添加剂K_(2)ZrF_(6)和EDTA-Na与电压及其交互作用对镁合金微弧氧化膜耐蚀性的影响

在磷酸盐电解液体系中于AZ91D镁合金表面制备微弧氧化膜层.基于正交实验研究添加剂K_(2)ZrF_(6)和EDTA-Na、电压及其交互作用对膜层的影响.通过TT260数字式涡流测厚仪、SEM和XRD检测膜层厚度、微观形貌及物相组成.采用HNO_(3)点滴实验评价膜层在酸性介质中的耐蚀性能.结果表明:K_(2)ZrF_(6)、EDTA-Na、电压及其交互作用对膜层厚度和耐蚀性影响不同.电压对膜层厚度和耐蚀性的影响非常显著,随电压升高,膜层厚度和耐蚀性均明显增加.K_(2)ZrF_(6)单独对膜层厚度没有显著影响,对耐蚀性存有一定的影响.EDTA-Na单独对膜层厚度和耐蚀性无显著影响.而K_(2)ZrF_(6)与电压间存在着显著的交互作用.最终使得在高浓度的K_(2)ZrF_(6)、高浓度的EDTA-Na和高电压搭配时,可获得综合性能更优异的膜层.

B_(3)N_(3)H_(6)…CO复合物中弱相互作用竞争的理论研究

本文在MP2/aug-cc-pVTZ水平下对一氧化碳(CO)和环硼氮烷(B_(3)N_(3)H_(6))之间的弱相互作用进行理论研究,得到6种稳定的B_(3)N_(3)H_(6)…CO复合物结构。B_(3)N_(3)H_(6)…CO复合物中存在N—H…C/O氢键以及π…π、lp…π相互作用,其中含N—H…C氢键复合物的相互作用能(ΔE)最大,为-1.42 kcal·mol^(-1)。系统的理论计算结果表明π…π相互作用和N—H…C/O氢键可以成功地与lp…π相互作用竞争。取代基效应结果显示,B3N3X3H3(X=-NH2)…CO、B_(3)N_(3)H_(6)…CO、B3N3X3H3(X=-F)…CO中π…π相互作用的ΔE依次减小,分别为-1.84、-1.29和-1.17 kcal·mol^(-1)。AIM分析揭示了B_(3)N_(3)H_(6)…CO复合物中lp…π、π…π相互作用以及N—H…C/O氢键的本质。SAPT能量分解分析结果表明含N—H…C/O氢键的复合物I和IV中静电作用和色散作用对结构的稳定同样重要,而色散作用对含π…π和lp(O/C)…π相互作用的复合物II、III和V、VI的结构稳定起主要作用。该研究为认识生物分子中杂环芳香环与羰基之间的相互作用提供理论研究。

Energy Level Statistics of SO（5） Limit of Super-symmetry U（6/4） in Interacting Boson-Fermion Model

We study the energy level statistics of the SO(5) limit of super-symmetry U(6/4) in odd-A nucleus using the interacting boson-fermion model. The nearest neighbor spacing distribution (NSD) and the spectral rigidity (△3)are investigated, and the factors that affect the properties of level statistics are also discussed. The results show that the boson number N is a dominant factor. If N is small, both the interaction strengths of subgroups SOB(5) and SOBF(5)and the spin play important roles in the energy level statistics, however, along with the increase of N, the statistics distribution would tend to be in Poisson form.