QSAR Study of Thieno [2,3-d] Pyrimidine as a Promising Scaffold Using HQSAR,CoMFA and CoMSIA

In this study, Co MFA, Co MSIA and HQSAR techniques were used to study the important characteristic activities of thieno [2,3-d] pyrimidine derivatives for effective antitumor activity. The q~2 value of cross validation of CoMFA model was 0.621, and r~2 value of non-cross validation was 0.959. The best cross validation q~2 value of CoMSIA model was 0.522, while the r~2 value of non-cross validation was 0.961. The most effective HQSAR model was obtained by taking atoms and bonds as fragments: the q~2 value of cross validation is 0.535, the r~2 value of non-cross validation is 0.871, the standard error of prediction is 0.488, and the optimal hologram length is 199. The statistical parameters from the model show that the data fit well and have high prediction ability. In addition, molecular docking is used to study the binding requirements between ligands and receptor proteins, including several hydrogen bonds between thieno [2,3-d] pyrimidine and active site residues. The results obtained from these QSAR modeling studies can be used to design promising anticancer drugs.     

Bioactive PKS–NRPS Alkaloids from the Plant-Derived Endophytic Fungus Xylaria arbuscula

A novel hybrid PKS–NRPS alkaloid, xylarialoid A (1), containing a 13-membered macrocyclic moiety and [5,5,6] fused tricarbocyclic rings, together with ten known cytochalasins (2–11), was isolated from a plant-derived endophytic fungus, Xylaria arbuscula. The chemical structures of all compounds were elucidated using 1D and 2D NMR, HR ESIMS spectroscopic analyses, and electronic circular dichroism (ECD) calculation. Compounds 1–3 and 10 exhibited significant antitumor activities against A549 and Hep G2 cell lines, with IC₅₀ values of 3.6–19.6 μM. In addition, compound 1 showed potent anti-inflammatory activity against LPS-induced nitric oxide (NO) production in macrophage RAW 264.7 cells (IC₅₀, 6.6 μM).     

Effects of guanidinium cations on structural,optoelectronic and photovoltaic properties of perovskites

Guanidinium (GA) cations are intentionally introduced in MAPbl3 perovskite by considering its potential capability of stabilizing the material through plenty of...     

根据表面反射特性进行目标探测的波段选择

计算和分析了表面反射特性对选择波段进行目标探测的影响.通过引入正交子空间投影方法,将背景信号从接收到的混合光谱中消除,从而达到压缩背景信号的目的.并在此基础上运用匹配跟踪算法自动地进行优化波段的选择,达到选择最佳波段的目的,从而进行目标探测.在大气外实际目标的探测中,得到了进行大气外目标探测的波段选择与目标表面反射特性的关系.     

氢对GaAs薄膜的钝化作用

报导了射频磁控溅射与沉积气氛掺氢相结合制备单层(13~20 nm厚)高质量GaAs多晶态纳米薄膜的方法,研究了氢钝化对薄膜微观结构及光学性质的影响.对GaAs薄膜进行了X射线衍射、原子力显微镜、吸收光谱、光致荧光谱的研究分析.结果表明,衬底温度500℃的掺氢薄膜和520℃的薄膜呈面心立方闪锌矿结构,薄膜的晶团尺寸较大,微观表面较为粗糙,其吸收光谱出现了吸收边蓝移和明显的激子峰,带隙光致荧光峰强明显增加,说明氢在衬底温度500℃~520℃下对薄膜有重要的钝化作用.     

周期性梯度折射率多层膜的软X射线反射率

由于界面互扩散的存在,实际的超薄多层膜很难具有清晰的界面结构.假设超薄多层膜为具有周期性梯度折射率的多层膜结构,用直线模型和余弦模型模拟了周期性梯度折射率多层膜的软X射线反射率.结果证明,折射率余弦渐变的多层膜虽然不具有清晰的界面,但它同样具有很高的反射率.     

烷氧基取代聚对苯乙炔三阶非线性光学性能

通过双醚化反应、氯甲基化反应以及在强碱性条件下进行的脱氯化氢反应制备聚（2-甲氧基-5-丁氧基）对苯乙炔（PMOBOPV）、聚（2-甲氧基-5-己氧基）对苯乙炔（PMOHOPV）、聚（2,5-二丁氧基）对苯乙炔（PDBOPV）和聚（2,5-二己氧基）对苯乙炔（PDHOPV）等四种可溶性聚对苯乙炔（PPV）衍生物,通过紫外-可见吸收光谱对产物分子结构进行表征.结果显示,PMOBOPV、PMOHOPV、PDBOPV和PDHOPV的共轭π电子发生π → π* 跃迁的吸收峰分别位于491 nm、495nm、504nm和510nm处,相应的光学禁带宽度分别为2.23eV、2.18eV、2.12eV和2.07eV.利用简并四波混频技术测量PPV衍生物的三阶非线性光学性能,探讨了分子结构对PPV衍生物三阶非线性极化率（χ(3)）的影响.研究发现,激发波长为532 nm时,PMOBOPV、PMOHOPV、PDBOPV和PDHOPV的共振χ(3)值分别为3.45×10－10、5.13×10－10、7.15×10－10和9.61×10－10 esu;激发波长为1064 nm时,它们的非共振χ(3)值分别为1.09×10－11、1.42×10－11、1.62×10－11和2.14×10－11 esu.     

光纤光栅腐蚀传感器

提出了一种测量钢筋腐蚀的新型传感器.这种传感器将光纤光栅拉伸后固定在圆形钢筋的表面,在钢筋被腐蚀后,光纤光栅所受到的拉伸应变将被释放,光纤光栅的反射光波长发生变化,通过测量光纤光栅的波长就可以测得钢筋腐蚀程度.这种传感器测量准确度优于±0.1 μm,测量范围约12 μm,可用于混凝土结构中钢筋腐蚀的早期监测.     

测量光纤外腔Fabry-Perot干涉仪的白光干涉术

提出了一种基于白光干涉术测量低锐度光纤外腔Fabry Perot干涉仪（EFPI）的方法用宽带光源注入F P腔,在接收端用一高锐度的可调谐光纤F P滤波器对EFPI的反射光谱进行扫描,获得了周期性变化的光谱输出为了测量出EFPI的腔长,对光谱信号进行傅里叶变换,得到光谱的周期,由此求出EFPI的绝对腔长证明了用低锐度EFPI的测量准确度由腔长决定F P腔越长,测量准确度越高在腔长分别是200 μm,400 μm和600 μm时,测量的腔长与实际腔长相同.