二氢嘧啶并[4,5-d]嘧啶类衍生物作为集落刺激因子-1受体激酶抑制剂的分子对接和定量构效关系研究

集落刺激因子-1受体激酶（CSF-1R）属于Ⅲ型受体酪氨酸激酶家族成员,其在调控单核巨噬细胞系中发挥重要作用。CSF-1R及其配体异常表达与肿瘤发展过程密切相关。因此,CSF-1R信号传导可成为抗肿瘤治疗的有吸引力的靶标。本文用比较分子场分析法（CoMFA）和比较分子相似性指数分析法（CoMSIA）研究了54个二氢嘧啶并[4,5-d]嘧啶类CSF-1R激酶抑制剂的三维定量构效关系（3D-QSAR）。基于配体叠合,CoMFA和CoMSIA模型的交叉验证系数（q2）分别为0.725和0.636,拟合验证系数（r2）分别为0.960和0.958,结果表明这两种模型均具有较好的预测能力。所建模型的等势图能直观反映分子不同取代基对活性的影响,其中立体场和疏水场对活性的贡献较大。通过分子对接研究显示,氨基酸残基Cys666、Asp796在配体和受体结合过程中产生作用,分子对接的结合模式与3D-QSAR得到的结果一致。这些信息为进一步优化CSF-1R激酶抑制剂提供了理论基础。     

CeO2 promoting allyl alcohol synthesis from glycerol direct conversion over MoFe/CeO2 oxide catalysts: morphology and particle sizes dependent

Research on Chemical Intermediates - MoFe-N, MoFe/c–CeO2, MoFe/p1–CeO2, and MoFe/p2–CeO2 (where N, c, and p stand for non-supported, nanocube, and nanoparticle) oxide catalysts...     

短孔道Pt/W-s-SBA-15催化剂的合成及甘油催化氢解制1,3-丙二醇性能的研究

合成了孔道平行于短轴方向的W原位掺杂的介孔SBA-15分子筛(W-s-SBA-15), 以其为载体制备了Pt/W-s-SBA-15催化剂, 考察了催化剂中Pt、W负载量变化对甘油氢解制1,3-丙二醇(1,3-PDO)性能的影响. 采用多种手段对催化剂的形貌、活性组分Pt和W的存在状态、催化剂的酸性等性质进行了系统的表征. 催化剂评价结果表明, 随着Pt、W负载量的增加, 甘油的总转化率和液相转化率(CTL)提高, 而1,3-PDO选择性呈先升高后降低的火山型变化趋势. 在Pt负载量为4.0 wt%、W/Si物质的量比为1/480的4Pt/W-s-SBA-15(1/480)催化剂上, 在433 K、H₂压力4.0 MPa、反应时间24 h的条件下, 甘油氢解制1,3-PDO的得率可达49.0%. 根据表征结果, 我们发现在Pt/W-s-SBA-15催化剂上的甘油转化率与Pt活性比表面积直接相关, 而小的Pt粒径、Pt与单分散WO₄之间密切的协同作用, 则有助于提高1,3-PDO的选择性.     

Qualitative and Quantitative Analyses of Gallic Acid and Methyl Gallate in Guyinye Residue Extracts and Turkish Gall Cream by High-Performance Thin-Layer Chromatography

JPC – Journal of Planar Chromatography – Modern TLC - The aim of this work was to establish qualitative and quantitative methods for studying Guyinye residue extracts and Turkish gall...     

Advances in the study of the host-guest interaction by using coronene as the guest molecule

This review supplied direct insight of host-guest molecule system by using COR as the guest molecule.     

Enhancing effects of π-hole tetrel bonds on the σ-hole interactions in complexes involving F2TO (T = Si,Ge, Sn)

Structural Chemistry - The bimolecular and termolecular complexes involving F2TO (T = Si, Ge, Sn) and XCN/BrY (X = H, Br, CH3, and PH2; Y = F, CN, OH, and H)...     

A mussel‐inspired method to fabricate a novel reduced graphene oxide/Bi12O17Cl2 composites membrane for catalytic degradation and oil/water separation

In this study, a novel dopamine modified graphene‐based photocatalytic membrane with Bi₁₂O₁₇Cl₂ inserted was fabricated to modify the commercial cellulose acetate membrane via vacuum filtration method. Results showed the reduced graphene oxide (RGO)/poly(dopamine) (PDA)/Bi₁₂O₁₇Cl₂‐CA photocatalytic composite membrane exhibited 98% removal efficiency for methylene blue (MB) within 100 minutes and 96% removal efficiency for 4‐CP within 160 minutes. Importantly, the photocatalytic composite membrane can simultaneously achieve dye degradation and oil‐water separation in only one device within a short time. And the as‐prepared membrane displayed great antifouling performance and recyclability after 10 cycles. Meanwhile, the membrane showed excellent stability in the agitated water bath or different pH conditions. In summary, the photocatalytic membrane investigated in this study opens new avenue for treatment of wastewater.     

Ion‐imprinted poly(methyl methacrylate‐vinyl pyrrolidone)/poly(vinylidene fluoride) blending membranes for selective removal of ruthenium(III) from acidic water solutions

While conventional approaches have been studied for removal of ruthenium(III) ions (Ru(III)), this work focuses on the applicability of ion‐imprinted poly(methyl methacrylate‐vinyl pyrrolidone)/poly(vinylidene fluoride) blending membranes (Ru(III)–ion‐imprinted membrane[IIM]) for selective removal of Ru(III) from acidic water solutions. In order to measure the effectiveness of these imprinted membranes, after fabrication, binding experiments were done with aqueous Ru(III) solutions. The results showed that Ru(III)‐IIMs were fabricated successfully at various blending ratios, and their chemical components, microstructures, hydrophilicity, and water fluxes were measured. In pH range 0.5 to 5.0, binding capacity (Q_e) of Ru(III) onto Ru(III)‐IIM increases remarkably with pH and then reaches to a maximum value (53.52 mg/g) at pH 1.5. After that, Q_e gradually decreases. Compared with a nonimprinted membrane, Ru(III)‐IIM demonstrates higher selectivity for Ru(III) at pH 1.5 in the presence of Ni(II) and Cu(II) ions, and its selectivity coefficients for Ru(III)/Ni(II) and Ru(III)/Cu(II) are 3.70 and 3.32, respectively. Also, Ru(III)‐IIM shows a good chemical stability and reusability. C─N and C═O bonds within poly(vinyl pyrrolidone) segments of poly(methyl methacrylate‐vinyl pyrrolidone) (P(MMA‐VP)) participate the uptake of Ru(III). Ru(III)‐IIM exhibited excellent hydrophilicity and Ru(III) selective adsorption ability and reusability and has potential to be used for Ru(III) removal from acidic water solutions.     

Hybrid Organic–Inorganic Thermoelectric Materials and Devices

Hybrid organic–inorganic materials have been considered as a new candidate in the field of thermoelectric materials since the last decade owing to their great potential to enhance the thermoelectric performance by utilizing the low thermal conductivity of organic materials and the high Seebeck coefficient, and high electrical conductivity of inorganic materials. Herein, we provide an overview of interfacial engineering in the synthesis of various organic–inorganic thermoelectric hybrid materials, along with the dimensional design for tuning their thermoelectric properties. Interfacial effects are examined in terms of nanostructures, physical properties, and chemical doping between the inorganic and organic components. Several key factors which dictate the thermoelectric efficiency and performance of various electronic devices are also discussed, such as the thermal conductivity, electric transportation, electronic band structures, and band convergence of the hybrid materials.