Quantitative structure-activity relationships of selected phenols with non-monotonic dose-response curves

Particular non-monotonic dose-response curves of many endocrine disrupting chemicals （EDCs） suggest the existence of diverse toxicity mechanisms at different dose levels. As a result, the biological activities of EDCs cannot be simply exhibited by unique EC50/LD50 values, and the quantitative structure-activity relationship （QSAR） analysis for non-monotonic dose-response relationship becomes an unknown field in the environmental science. In this paper, nine phenols with inverted U-shaped dose-response curves in lymphocyte proliferation test of Carassius auratus were selected. The binding interactions between the phenols and several typical EDCs-related receptors were then explored in a molecular simulation study. The estrogen receptor （ER）, androgen receptor （AR）, thyroid hormone receptor （TR）, bacterial O2 sensing FixL protein （FixL）, aryl hydrocarbon receptor （AhR）, and the peroxisome proliferator-activated receptor （PPAR） were the target receptors in the study. Linear regression QSAR models for the low and high exposure levels of the compounds were developed separately. The results indicated that the lymphocyte proliferation in the low-dose range might involve ER-mediated process, while the proliferation inhibition in the high dose range was dominated by the acute toxicity of phenols due to receptor occupancy and cell damage.     

5-(5-甲酰基噻吩)- 10,20-苯基-15-萘基卟啉的合成研究

以吡咯和苯甲醛为原料合成了5-苯基-2,2′-二吡咯甲烷,利用[2+2]合成法合成了5-噻吩基-10,20-苯基-15-萘基卟啉,再利用Vilsmerier反应合成了目标化合物,目标化合物的结构经IR,MS和1 H NMR确证。考察了反应时间、物料比对目标化合物收率的影响,确定了最佳反应条件:物料比n(DMF)∶n(POCl3)∶n(化合物Ⅱ)=20∶20∶1,反应温度为以1,2-二氯乙烷为溶剂条件下的回流温度,反应时间为24h。     

WEIBULL分布参数估计的精度分析

给出了两参数Weibull分布刻度参数一致地优于逆矩估计的一种新的估计量。     

两面针的药学研究与开发利用

扼要综述两面针的形态特征、化学成分、药理研究和开发应用情况。     

唯一偶泛圈图的一个定理

设G是一个偶图,u是偶数且是G的阶,若对每个偶数t,4≤t≤v,G恰有一个长为t的圈,则称G是唯一偶泛圈图（简称UB－图）。作者证明恰有6个v 4条边的UB－图。     

Mechanism of the interaction between Au nanoparticles and polymerase in nanoparticle PCR

Nanoparticle PCR is a novel method to optimize DNA amplification. It performs well in improving specificity, enhancing sensitivity and speed. Several mechanisms were proposed in previous studies: one was based on the interaction between gold nanoparticles (AuNPs) and DNA while the other was attributed to the heat transfer property of AuNPs. In this paper, we propose that the interaction between AuNPs and DNA polymerase can significantly influence PCR. First, the addition of DNA polymerase can eliminate the inhibitory effects of excess AuNPs. Second, the addition of AuNPs will increase yield of the desired PCR product and make the optimum concentration of DNA polymerase move to higher value. Third, while excess polymerase might inhibit amplification efficiency, AuNPs can reverse this process and the yield of PCR amplification. Based on these results we propose a possible mechanism that AuNPs might modulate the activity of polymerase and improve PCR amplification.     

四苯基卟啉西佛碱的电子结构和紫外可见吸收光谱

测定了四个四苯基卟啉西佛碱的电子吸收光谱,用群论和HMO法计算四苯基卟啉西佛碱共轭体系的π分子轨道能级和对称性。由单电子π-π跃迁对其电子吸收光谱各谱带给以指认。根据π电荷密度的变化讨论分子内电荷转移的可能性。     

增强型CCD微光图象探测灵敏阈研究

讨论了电子轰击型CCD摄象过程的数学模型，在此基础上建立了其微光图象探测灵敏阈方程，理论计算与实际结果很好吻合，分析结果后，提出了提高电子轰击型CCD微光图象探测能力的主要技术途径。     

剪切型钢筋混凝土枢架结构随机地震反应分析

将地震地面运动模拟为零均值平稳高斯过程，考虑多层剪切型钢筋混凝土框架结构在强震时的非线性和滞回性，根据动力反应的实际概率分布，建议了计算该种结构随机地震反应的概率平均等价线性化法。实例计算表明，本方法简便易行，结果符合一般规律．     

多肢剪力墙-框架体系在任意水平力作用下的内力和侧移计算

本文在剪力墙-框架结构连系梁连续化假设的基础上,推导了任意标高处具有集中力作用的多肢剪力墙-框架体系连系梁内力及结构侧移的解析公式,进而利用迭加原理求解任意荷载形式下结构的内力和侧移。这一方法也适用于求采用振型分解法计算结构动力响应时所需的柔度矩阵系数。文中列举了不同情况的算例。随着迭加次数的增大,采用本文方法所得结果与几种解析解的相对误差可控制在任意小的范围之内。