噻螨酮与人血清白蛋白的作用机制

用分子对接方法及紫外-可见吸收光谱、同步荧光光谱、三维荧光光谱等实验手段研究了噻螨酮(HEX)与人血清白蛋白(HSA)的相互作用及对HSA构象的影响.预测结果表明,HEX能与HSA发生相互作用,且作用位点site II比site I的打分小约4.5.实验结果表明,HEX猝灭HSA的内源荧光且作用机制为静态猝灭;HEX使HSA周围的微环境发生变化,导致蛋白质的肽链结构改变;298和291 K时HEX与HSA相互作用的结合常数(KA)和结合位点数分别为7.35×103 mol/L、0.82和1.02×104 mol/L、0.86,证实HEX仅在site II存在作用位点;HEX与Trp214的结合距离为3.01 nm,作用力主要为氢键、范德华力和疏水作用力.这些研究所获得的多种信息有助于在分子水平上理解农药对人体造成的毒性及可能的生物累积性.     

Incommensurate Phase in Λ-cobalt (III) Sepulchrate Trinitrate Governed by Highly Competitive N−H⋅⋅⋅O and C−H⋅⋅⋅O Hydrogen Bond Networks**

Phase transitions in molecular crystals are often determined by intermolecular interactions. The cage complex of [Co(C₁₂H₃₀N₈)]³⁺ ⋅ 3 NO₃⁻ is reported to undergo a disorder-order phase transition at T_c1 ≈133 K upon cooling. Temperature-dependent neutron and synchrotron diffraction experiments revealed satellite reflections in addition to main reflections in the diffraction patterns below T_c1. The modulation wave vector varies as function of temperature and locks in at T_c3≈98 K. Here, we demonstrate that the crystal symmetry lowers from hexagonal to monoclinic in the incommensurately modulated phases in T_c1<T<T_c3. Distinctive levels of competitions: trade-off between longer N−H⋅⋅⋅O and shorter C−H⋅⋅⋅O hydrogen bonds; steric constraints to dense C−H⋅⋅⋅O bonds give rise to pronounced modulation of the basic structure. Severely frustrated crystal packing in the incommensurate phase is precursor to optimal balance of intermolecular interactions in the lock-in phase.     

Recent research advances of the biomimetic tumor microenvironment and regulatory factors on microfluidic devices: A systematic review

Tumor microenvironment is a multicomponent system consisting of tumor cells, noncancer cells, extracellular matrix, and signaling molecules, which hosts tumor cells with integrated biophysical and biochemical elements. Because of its critical involvement in tumor genesis, invasion, metastasis, and resistance, the tumor microenvironment is emerging as a hot topic of tumor biology and a prospective therapeutic target. Unfortunately, the complex of microenvironment modeling in vitro is technically challenging and does not effectively generalize the local tumor tissue milieu. Recently, significant advances in microfluidic technologies have provided us with an approach to imitate physiological systems that can be utilized to mimic the characterization of tumor responses with pathophysiological relevance in vitro. In this review, we highlight the recent progress and innovations in microfluidic technology that facilitates the tumor microenvironment study. We also discuss the progress and future perspective of microfluidic bionic approaches with high efficiency for the study of tumor microenvironment and the challenges encountered in cancer research, drug discovery, and personalized therapy.     

基于元素指纹的白术产地溯源及其与土壤的相关性研究

本研究主要采用电感耦合等离子体质谱仪(ICP-MS)等手段测定5个产地白术41种矿质元素含量和土壤41种化学成分指标, 结合聚类分析法、偏最小二乘判别分析(PLS-DA)法和Pearson相关性分析研究了不同产区白术矿质元素特征以及不同产区土壤因子的差异, 并对它们的相关性进行了探讨. 结果表明, 采用无监督的聚类分析和有监督的PLS-DA均能正确判别不同产地的白术和土壤, 其中稀土元素在浙江白术与土壤间呈正相关. 另外, Li、V、Mn、Co、Cu、Rb、Cd、Cs、Ba等微量元素是白术产地溯源的关键因素. 研究发现在白术生产实践中可以通过适量控制种植地的土壤湿度、增施特定肥料等措施调控白术矿质元素含量. 本研究将为解释道地白术的品质形成机制, 保证白术药效质量的有效性提供一定帮助.     

“元素化学实验”中的“异常”现象(一)--Mn元素化学实验中的“异常”现象及其探析

大一学生在“元素化学实验”教学过程中,对反应条件如温度、催化剂、酸度、浓度或试剂用量等因素的影响考虑不周,可能出现某些实验现象和预想的或理论分析的结果不一致的“异常”现象。本文就学生在Mn元素化学实验过程中遇到的一些“异常”现象进行分析和总结,借助生动直观的演示实验,引导学生探究“异常”现象产生的可能原因和直观认识反应条件对反应结果的影响,培养学生的观察、分析、判断、归纳、推理和解决实际问题的能力。     

中学化学教学中的科学思维与逻辑辨析

化学是一门具有创造性的基础科学,是环境、生命、医药、材料等科学的基础,在思维逻辑上彰显和蕴含了丰富的科学思维方法。系统总结化学科学思维方法,可以有效破解中学化学学习中的“繁,难,乱”。在多年的教学实践中,提出了化学科学多向思维方法体系,强调多层次思维过程中对多因素的立体逻辑思维辨析。重点介绍了与中学化学教学相关的零阶、初阶、中阶和高阶逻辑思维辨析的内涵,期望化学教学中重视化学思维逻辑过程,实现化学教与学在思维模式上的深层次发展与提升。     

高中学业水平考试试题难度模型建构*

利用主成分分析方法厘清试题难度影响因素之间的关系,进而从问题表征、问题解决和结果输出等3个维度上建立了影响高中学业水平考试试题难度的主要因素。通过编写高中学业水平考试测试题进行实证研究,建立影响因素常见呈现类型的难易赋值规则。选用机器学习的线性回归方法建构试题难度分析模型,并使用高考化学江苏卷部分试题的实测难度数据进行校验,模型难度预测值和高考难度实测值具有较好的拟合度,表明模型具有较好的应用价值和推广意义。     

A Review on Coordination Properties of Al(III) and Fe(III) toward Natural Antioxidant Molecules: Experimental and Theoretical Insights

This review focuses on the ability of some natural antioxidant molecules (i.e., hydroxycinnamic acids, coumarin-3-carboxylic acid, quercetin, luteolin and curcumin) to form Al(III)- and Fe(III)-complexes with the aim of evaluating the coordination properties from a combined experimental and theoretical point of view. Despite the contributions of previous studies on the chemical properties and biological activity of these metal complexes involving such natural antioxidants, further detailed relationships between the structure and properties are still required. In this context, the investigation on the coordination properties of Al(III) and Fe(III) toward these natural antioxidant molecules might deserve high interest to design water soluble molecule-based metal carriers that can improve the metal’s intake and/or its removal in living organisms.     

Lemon Oils Attenuate the Pathogenicity of Pseudomonas aeruginosa by Quorum Sensing Inhibition

The chemical composition of three Citrus limon oils: lemon essential oil (LEO), lemon terpenes (LT) and lemon essence (LE), and their influence in the virulence factors production and motility (swarming and swimming) of two Pseudomonas aeruginosa strains (ATCC 27853 and a multidrug-resistant HT5) were investigated. The main compound, limonene, was also tested in biological assays. Eighty-four compounds, accounting for a relative peak area of 99.23%, 98.58% and 99.64%, were identified by GC/MS. Limonene (59–60%), γ-terpinene (10–11%) and β-pinene (7–15%) were the main compounds. All lemon oils inhibited specific biofilm production and bacterial metabolic activities into biofilm in a dose-dependent manner (20–65%, in the range of 0.1–4 mg mL⁻¹) of both strains. Besides, all samples inhibited about 50% of the elastase activity at 0.1 mg mL⁻¹. Pyocyanin biosynthesis decreases until 64% (0.1–4 mg mL⁻¹) for both strains. Swarming motility of P. aeruginosa ATCC 27853 was completely inhibited by 2 mg mL⁻¹ of lemon oils. Furthermore, a decrease (29–55%, 0.1–4 mg mL⁻¹) in the synthesis of Quorum sensing (QS) signals was observed. The oils showed higher biological activities than limonene. Hence, their ability to control the biofilm of P. aeruginosa and reduce the production of virulence factors regulated by QS makes lemon oils good candidates to be applied as preservatives in the food processing industry.     

icMRCI+Q理论研究CF离子12个-S态和23个?态的光谱性质

采用考虑Davidson修正的内收缩多参考组态相互作用(icMRCI+Q)方法结合相关一致基组aug-ccpV5Z和aug-cc-pV6Z计算了CF~+离子第一离解极限C~+(~2p_u)+F(~2P_u)对应的12个∧-S态(X~l∑~+,a~3∏,1~3∑~+,1~3Δ,1~1∑~-,1~1∑~-,1~3∑~-,2~1∑~+,1~1∏,2~3∏,2~1∏和2~3∑~+)所产生的23个Ω态的势能曲线.计算中考虑了旋轨耦合效应、核价相关和标量相对论修正以及将参考能和相关能分别外推至完全基组极限.基于得到的势能曲线,获得了束缚和准束缚的9个∧-S态和16个Ω态的光谱常数,并且X~1∑~+,a~3∏~(势阱一)∧-S态的光谱常数与已有的实验结果非常符合.此外,计算了CF自由基X~2∏态到CF~+离子束缚和准束缚的9个∧-S态的垂直电离势和绝热电离势,并且CF~+(X~1∑~+)←CF(X~2∏)和CF~+(a~3∏(势阱一))←CF(X~2∏)的垂直电离势和绝热电离势与相应的实验结果也非常符合.由a~3∏,1~1∏态和其他激发∧-S态势能曲线的交叉现象,借助于计算的旋轨耦合矩阵元,分析了a~3∏~(势阱一),1~1∏~(势阱一)和2~1∑~+态的预解离机理.计算的23个Ω态离解极限处的相对能量与实验结果十分吻合.最后计算了(2)0+~(势阱一)(v'=0-5),(1)1~(势阱一)(v'=0-5)和(2)1~(势阱一)(v'=0)到X0~+态跃迁的Franck-Condon因子和辐射寿命.