L~1空间中具有不完全反射边界条件的迁移方程的性质

在L~1空间研究平板几何中具有不完全反射边界条件的迁移方程,证明了迁移方程中的微分算子和积分算子是预解正算子,得到了微分算子的共轭算子及其定义域,最后证明了微分算子共尾.     

q-Gronwall不等式及其在分数阶q-微分方程的应用

利用q-微积分的性质,得到时间测度q上的Gronwall不等式;并利用该推广的不等式分别讨论带有Riemann-Liouville和Caputo分数阶导数的q-微分方程的解对分数阶导数的阶数和初值的依赖性.     

模板分子诱导的微孔镧系-2-羧基肉桂酸超分子配合物的合成与结构

由水热法合成了2个微孔镧系超分子配合物[Ln(CCA)(OH)(phen)(H2O)]n·n(phen)·nH2O(Ln=Yb,1;Er,2;H2CCA=2-羧基肉桂酸;phen=1,10-菲啰啉),并用元素分析、IR及X-射线单晶衍射对其进行了表征。晶体结构研究表明,2个配合物都是由配体2-羧基肉桂酸连接而形成的一维双链结构,该链状结构通过氢键和π-π堆积作用扩展为具有微孔结构的超分子。1,10-菲啰啉在微孔结构的形成过程中起到了模板剂的作用。     

2,7-萘二磺酸阴离子导向五元瓜环基超分子自组装体的制备及其荧光检测性能

通过引入2,7-萘二磺酸(2,7-NDA^2-)阴离子作为结构导向剂,与五元瓜环(Q[5])和过渡金属离子(Co²⁺、Ni²⁺、Zn²⁺、Cd²⁺)在水热条件下制备了4种新颖的Q[5]基超分子自组装体(Q[5]-SA),即{[M (H₂O)₄(Q[5])]·(NDA)}·xH₂O (M=Co (1)、Ni (2)、Zn (3))和{[Cd₂Cl₂(H₂O)₄(Q[5])]·(NDA)}·13H₂O (4)。单晶X射线衍射测试结果表明,自组装体1~3同构,其中Q[5]仅一端的部分端口羰基氧原子与金属离子配位形成简单配合物;而4中Q[5]的2个端口均与金属离子Cd²⁺配位形成了一维配位链。在自组装体1~4中,配体2,7-H₂NDA均全脱质子,形成2,7-NDA^2-阴离子平衡体系电荷,但均未能与金属离子配位,而在2,7-NDA^2-阴离子与Q[5]外壁之间的瓜环外壁作用下进一步形成三维超分子结构。此外,还研究了自组装体1和4的荧光传感性能,结果表明它们都能够作为抗生素诺氟沙星(NFX)的比率型荧光探针。     

Asymmetric Synthesis, Antifungal Activity and Molecular Modeling of Iodiconazole Isomers

Iodiconazole is a novel antifungal agent that was developed in its racemic form. In order to investigate the ef- fects of the chiral center on the antifungal activity, R- and S-isomers of iodiconazole were prepared on the basis of the asymmetric Sharpless epoxidation. （S）-Iodiconazole was proved to have better antifungal activity than the （R）- isomer. The binding modes of the two isomers with lanosterol 14~z-demethylase were clarified by molecular dock- ing.     

Design and Synthesis of Tri-substituted Chiral Pyrrolidin-2-one Derivatives as CCR4 Antagonists

A series of tri-substituted chiral pyrrolidin-2-one derivatives have been designed and synthesized as CC chemokine receptor 4 （CCR4） antagonists. The structure of CCR4 was built by homology modeling. Asymmetric synthesis was applied to synthesize the R,R configuration chiral pyrrolidin-2-one scaffold. The stereoisomeric con- figurations of the compounds were identified by 2D I H-~H COSY spectroscopy and 1D NOESY spectroscopy. This method was more economical and convenient than traditional X-ray single crystal diffraction. In addition, the inter- actions between these compounds and the N-terminal extracellular tail of CCR4 were studied using capillary zone electrophoresis. The CCR4 chemotaxis inhibition effect was tested in CCR4-transfected HEK293 cells. Several compounds showed potent activities as CCR4 antagonists. Among these compounds, lc is the most active one. Its apparent binding constant of CZE experiment result is （1.569±0.11）× 10s L·mol ^-1, and its percentage inhibition of the HEK293/CCR4 cells migration with the concentration of I gmol·L ^-1 in DMSO is 59%. And compound If has slightly higher affinity to N-terminal of CCR4 according to its apparent binding constant than lb because of the in- troduced ester linkage. Further studies on the mechanism of these compounds are in progress.     

Formal synthesis of（＋）-tashiromine and study toward the total synthesis of（＋）-stemoamide

An effcient formal synthesis of（＋）-tashiromine was achieved by employing an intermolecular asymmetric Mannich-type reaction as the key step.Concurrently,a novel approach toward the total synthesis of（＋）-stemoamide through dyotropic rearrangement of 3,4-cis-b-lactone was also explored.     

Triazole and Benzotriazole Derivatives as Novel Inhibitors for p90 Ribosomal S6 Protein Kinase 2： Synthesis, Molecular Docking and SAR Analysis

A series of triazole and benzotriazole derivatives as novel p90 ribosomal S6 protein kinase 2 （RSK2） inhibitors were designed and synthesized. The in vitro activities against RSK2 were evaluated, and among 14 compounds, compounds 5, 6, 11, 12, 13 and 14 exhibited enzyme IC50 values of 8.91, 2.86, 3.19, 3.05, 4.49 and 2.09 μmol/L re- spectively. The proposed binding modes were simulated using molecular docking method, and the docking results coupled with the stmcture-activi1：y relationship （SAR） analysis indicated that all these active compounds bound to the RSK2 ATP binding site at NTKD, and the electron-donating groups on the 4-position of phenyl were the deter- minant point for the inhibitory activity.     

CO2在氨基改性MIL-101(Cr)中吸附的分子模拟

采用实验与分子模拟结合的方法研究298 K下CO₂在氨基改性得到的MIL-101（Cr）-NH₂和MIL-101（Cr）-ED（ED：乙二胺）上的吸附性能。比较MIL-101（Cr）、MIL-101（Cr）-NH₂和MIL-101（Cr）-ED的吸附等温线与吸附热的结果,表明采用直接合成改性法得到的MIL-101（Cr）-NH₂比采用合成后再改性得到的MIL-101（Cr）-ED有更高的CO₂吸附容量。进一步比较密度分布图和径向密度分布曲线,分析CO₂在氨基改性MIL-101（Cr）中的吸附位,表明在低压下CO₂首先吸附在MIL-101（Cr）微孔的超级四面体中,随着吸附压力的增大逐渐填充到更大的孔中。氨基的存在增加了CO₂的吸附位点,使MIL-101（Cr）-NH₂具有较高CO₂吸附容量;同时MIL-101（Cr）-ED中的ED分子的存在增加了CO₂的吸附位点,使MIL-101（Cr）-ED也具有较高CO₂吸附容量;但是MIL-101（Cr）-ED中的ED分子占据了MIL-101（Cr）中Cr的吸附位点,使Cr对CO₂的吸附强度减弱,同时可吸附位点少于MIL-101（Cr）-NH₂,导致其对CO₂的吸附容量少于MIL-101（Cr）-NH₂。     

基于4-二苯基乙酸及1,3-二(4-吡啶基)丙烷的两个银配合物的结构和荧光

以同物质的量比例的4-二苯基乙酸(Hbpa)、1,3-二(4-吡啶基)丙烷(bpp)和[Ag(NH₃)](OH),在不同反应条件下制备了2个基于柔性配体的类三明治配合物[Ag₂(bpa)₂(bpp)₂]·2H₂O_n(1)和[Ag(bpa)(bpp)]·2H₂O_n(2),对其进行了单晶结构、元素分析、红外光谱、荧光光谱和粉末衍射表征。结构表明1是由T型配位的银离子和Ag…Ag超分子作用组装而成的二维配合物;配合物2则是由四面体构型银离子和π…π堆积作用组装的二维配位超分子。此外,1和2还可在可见光区的不同位置发射较强荧光。