Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

On the linear correlation between microhardness and mechanical properties in polar polymers and blends

The tensile elastic modulus (E), yield stress (σ_Y) and microhardness (MH) of neat and binary and ternary blends of glassy semicrystalline ethylene–vinyl alcohol copolymer (EVOH), a glassy amorphous polyamide and a semicrystalline nylon‐containing ionomer covering a broad range of properties were examined. The tests were carried out on dry and water‐equilibrated samples to produce stiffer and softer materials, respectively. From the results, more accurate linear correlations were found to describe adequately the microhardness, modulus and yield stress of these strongly self‐associated polymers through hydrogen bonding. Copyright © 2003 Society of Chemical Industry     

山区长输气管线的曲线测设

该文介绍了在山区长输气管线测量中 ,管线的折点桩之间大部分不通视且部分点上空有障碍物 ,采用GPS不能施测坐标时 ,结合山区的自然地理条件 ,采用全站仪间接施测折点水平角 ,极坐标法测设曲线以及跨越障碍物测设曲线的内容和方法 ,可在一定精度要求下应用     

Oleuropein Inhibits LDL Oxidation Induced by Cooking Oil Frying By-products and Platelet Aggregation Induced by Platelet-Activating Factor

Oleuropein, a polyphenolic glucoside, constituent of olive fruit and oil, has been previously shown to exhibit, in vitro, potent properties as a biological antioxidant. In the present paper, two new properties are demonstrated in vitro as well, concerning its vascular protection activity, against the atheromatic lesion formation and its blood antithrombotic effect. Firstly, it was found that the oxidation of low-density lipoproteins (LDL), induced by different quantities of total polar materials (TPM), was inhibited by 10 μ M (final concentration) of oleuropein, revealing approx. 50% protection. Secondly, platelet-rich human plasma aggregation, induced by either the platelet-activating factor or adenosine diphospate or arachidonic acid, was inhibited by oleuropein. The 10 μ M (final concentration) of oleuropein was proven to be the most effective among the tested concentrations against LDL oxidation, while an IC₅₀=0.41 mM was calculated for its inhibitory activity against platelet aggregation induced by 0.7 μ M platelet-activating factor.     

Analysis of polar compound classes in SRC-II liquids: Comparison of non-aqueous titrametric,i.r. spectrometric and h.p.l.c. methods

Results for various types of polar compounds in SRC-11 coal-derived liquids and other fuels were obtained by one or more of the three analytical methods: non-aqueous titration, i.r. spectroscopy and h.p.l.c. Practical aspects as well as precision, accuracy and assumptions necessary for effective application of each of the methods are discussed. H.p.l.c. is applicable to the widest variety of compound types, is the most rapid, most sensitive and shows the best promise for increased development and improvement. Application and development of these techniques is a logical step toward improving process monitoring, catalyst development, toxicological screening and general fuel analysis.     

X射线三轴晶衍射法测量半绝缘GaAs单晶的化学配比

采用X射线三轴晶衍射法,根据As间隙原子对作为过量As在GaAs单晶材料中存在的主要形式的模型,可以无损、高精度测量半绝缘GaAs单晶的化学配比.并探讨了引起晶格变化的原因及其与熔体组分的关系,对于制备高质量GaAs单晶及其光电器件具有重要的意义.     

定量确定纤维织构轴密度分布的矢量法

本文将大幅度减少衍射极图测试数目的织构分析矢量法应用于定量确定纤维织构材料的晶粒取向分布;采用蒙特卡罗方法计算系数矩阵σ_(pn)(hkl)。对立方晶系的研究结果表明,由一张极图甚至一张不完整极图即可准确地构建纤维轴密度分布图。     

钢带试样位向及拉伸性能的探讨

从碳素结构钢热轧钢带各向异性的事实出发 ,阐述不同试样位向导致同一钢带不同的拉伸性能 ,因而影响钢带合格与否的判定。在全面考虑钢带和焊管标准的基础上 ,提出解决钢带判定的两种方法。同时 ,还对标准中存在的缺点作了说明 ,提出改进意见 ,供标准修订时参考。     

25mm厚钢板产生层间撕裂的原因和防治

层间撕裂并非是厚板独有的质量问题 ,结合工程实例 ,分析 2 5mm厚低合金钢板产生层间撕裂的原因。通过对钢材的超声波探伤检测、化学成分分析和Z向性能检测 ,指出层间撕裂主要与节点设计不当和钢材内非金属夹杂物偏析、分层有关 ,并提出了预防措施。对产生裂纹的构件视严重情况提出了不同的修补处理方法     

Early impact of a fat-enriched diet on behavioral responses of male and female rats.

Prolonged high-fat diets have been shown to affect an organism's stress responsiveness at the neuroendocrine level. In the present study, the authors used a 7-day protocol of fat administration in adult rats of both sexes to investigate the early behavioral impact of a moderately fat (20%) diet, often used by Western societies, on rats' reaction to acute stress and novelty. Their results show that this diet can reduce the rats' active behavioral responses to subsequent stressors and influence their corticosterone secretion. Fat-fed male rats adopted a less active behavior to cope with forced swimming stress, whereas their exploratory behavior in the open field environment was rather increased compared with chow-fed males. Fat-fed female rats exhibited a less active behavioral response to both stress paradigms compared with their chow-fed counterparts. Fat diet abolished facilitation in corticosterone secretion following a subsequent stressor in both sexes. However, only in males did fat diet exaggerate corticosterone response to novelty, irrespective of the previous stress history of the rat. These data indicate that a short-term metabolic stress can modify the rats' stress coping strategy in interaction with the gender. (PsycINFO Database Record (c) 2010 APA, all rights reserved)