Construction of a QCM sensor for detecting diethylstilbestrol in water based on the computational design of molecularly imprinted polymers

Combining molecular imprinting technology and quartz crystal microbalance (QCM), the diethylstilbestrol-molecularly imprinted polymers (DES-MIPs) were designed. The LC-ωPBE/6-31G(d,p) method was chosen to predict the properties of DES-MIPs in this study. The calculated results showed that the complex formed from DES and methacrylic acid with molar ratio of 1:5 and ethylene dimethacrylate as cross-linking agent had the largest amount of hydrogen bonds, the lowest binding energy, and the optimal stability property. With the guidance of calculations, the DES-MIPs were used to prepare QCM electrode by embedding method to construct the DES-MIPs-QCM sensor. The experimental results displayed that the sensor had a high binding affinity for DES when the DES-MIPs was 15 mg and the coating volume was 10 µL. The minimum detection limit of the sensor for DES was 2.63 ng/mL in the range of 50 to 350 ng/mL. The DES-MIPs-QCM sensor exhibited high recognition capacity for DES compared to its structural analogs. The sensor had been successfully used for the determination of DES in the actual water samples.     

Effect of solvation on the molecular structure,vibrational assignment,nature of bonding,and the antiviral drug-like potential of troxerutin against HBV proteins

Drugs used in the management of Hepatitis B virus (HBV) infection are largely based on nucleosides or their analogues and these have several side-effects. These drugs only inhibit viral replication, cannot eliminate cccDNA and present with serious long-term effects. Hence, researchers are now searching for potential targets that present with less side-effect and are more effective. The study was aimed at evaluating and comparing the antiviral drug-like potential of troxerutin against various HBV proteins and entecavir. In this study, troxerutin was purified, synthesized and characterized using ¹H NMR, ¹³C NMR and FT-IR. In addition, detailed investigation using density functional theory (DFT), and in-silico molecular docking of troxerutin and entecavir against various HBV proteins were conducted. The spectral analysis (NMR and FT-IR) confirmed the presence of characteristic functional groups with the presence of C–H, C–C and OH bonds/vibrations. Docking result showed excellent binding affinities across all four HBV proteins with the bindings scores for troxerutin (−6.3 to −7.1 kcal/mol) that was similar to those of entecavir (−6.2 to −7.8 kcal/mol). Unlike entecavir, troxerutin did not show any predicted hepatotoxicity but appears to be immunotoxic with an LD₅₀ value of 1000 mg/kg. Given the anti-HBV potential of troxerutin this study has revealed, further in-vivo and in-vitro studies are needed to validate these findings.     

The Story of the Little Blue Box: A Tribute to Siegfried Hünig

The tetracationic cyclophane, cyclobis(paraquat-p-phenylene), also known as the little blue box, constitutes a modular receptor that has facilitated the discovery of many host–guest complexes and mechanically interlocked molecules during the past 35 years. Its versatility in binding small π-donors in its tetracationic state, as well as forming trisradical tricationic complexes with viologen radical cations in its doubly reduced bisradical dicationic state, renders it valuable for the construction of various stimuli-responsive materials. Since the first reports in 1988, the little blue box has been featured in over 500 publications in the literature. All this research activity would not have been possible without the seminal contributions carried out by Siegfried Hünig, who not only pioneered the syntheses of viologen-containing cyclophanes, but also revealed their rich redox chemistry in addition to their ability to undergo intramolecular π-dimerization. This Review describes how his pioneering research led to the design and synthesis of the little blue box, and how this redox-active host evolved into the key component of molecular shuttles, switches, and machines.     

Epitaxial growth of borophene on substrates

Borophene, a two-dimensional (2D) planar boron sheet, has attracted dramatic attention for its unique physical properties that are theoretically predicted to be different from those of bulk boron, such as polymorphism, superconductivity, Dirac fermions, mechanical flexibility and anisotropic metallicity. Nevertheless, it has long been difficult to obtain borophene experimentally due to its susceptibility to oxidation and the strong covalent bonds in bulk forms. With the development of growth technology in ultra-high vacuum (UHV), borophene has been successfully synthesized by molecular beam epitaxy (MBE) supported by substrates in recent years. Due to the intrinsic polymorphism of borophene, the choice of substrates in the synthesis of borophene is pivotal to the atomic structure of borophene. The different interactions and commensuration of borophene on various substrates can induce various allotropes of borophene with distinct atomic structures, which suggests a potential approach to explore and manipulate the structure of borophene and benefits the realization of novel physical and chemical properties in borophene due to the structure–property correspondence. In this review, we summarize the recent research progress in the synthesis of monolayer (ML) borophene on various substrates, including Ag(1 1 1), Ag(1 1 0), Ag(1 0 0), Cu(1 1 1), Cu(1 0 0), Au(1 1 1), Al(1 1 1) and Ir(1 1 1), in which the polymorphism of borophene is present. Moreover, we introduce the realization of bilayer (BL) borophene on Ag(1 1 1), Cu(1 1 1) and Ru(0 0 0 1) surfaces, which possess richer electronic properties, including better thermal stability and oxidation resistance. Then, the stabilization mechanism of polymorphic borophene on their substrates is discussed. In addition, experimental investigations on the unique physical properties of borophene are also introduced, including metallicity, topology, superconductivity, optical and mechanical properties. Finally, we present an outlook on the challenges and prospects for the synthesis and potential applications of borophene.     

电场下离子型聚合物复合囊泡结构变化的分子动力学模拟

利用粗粒化分子动力学模拟研究了电场作用下离子型聚合物复合囊泡形变与破裂的过程.定量分析了囊泡破裂过程中的结构变化,包括囊泡的形变程度、破裂速度、组分分布以及破裂后的结构.研究表明,电场强度较弱时,囊泡表面所吸附的聚电解质首先脱落,囊泡由球形结构转变为椭球结构.随着电场强度增大,离聚物的离子侧基发生重新排布,囊泡表面电荷的有序结构被破坏,导致囊泡的结构无法维持而破裂,囊泡塌缩,分裂形成离聚物团簇,并进一步破裂为小尺寸的离聚物聚集体,均匀分散于溶液中.本文利用分子动力学模拟明确了电场中离子型高分子复合囊泡破裂过程的分子机理,为药物释放技术的优化及发展提供了理论支持.     

基于结构虚拟筛选发现蛋白质精氨酸甲基转移酶5抑制剂

蛋白质精氨酸甲基转移酶5(PRMT5)是蛋白质甲基转移酶家族(PRMTs)的重要一员,其主要生理功能是催化精氨酸单对称二甲基化。PRMT5的上调发生在不同类型的肿瘤中,并与不良预后密切相关,已被视为肿瘤治疗中的潜在靶点。近年来,已有多种PRMT5抑制剂进入临床试验,但目前尚未有药物获批上市。本研究基于Glide对接的虚拟筛选和生物活性实验,发现化合物8018-1271对PRMT5酶的抑制活性IC₅₀值为13.56±0.86μmol/L,并通过分子动力学揭示其与PRMT5蛋白结构域的相互作用模式。本研究所得化合物8018-1271可作为进一步改造的先导化合物,为新型PRMT5抑制剂的发现提供参考。     

A Photo- and Thermo-Driven Azoarene-Based Circularly Polarized Luminescence Molecular Switch in a Liquid Crystal Host

The development of chiral optical active materials with switchable circularly polarized luminescence (CPL) signals remains a challenge. Here an azoarene-based circularly polarized luminescence molecular switch, (S, R, S)-switch 1 and (R, R, R)-switch 2 , are designed and prepared with an (R)-binaphthyl azo group as a chiral photosensitive moiety and two (S)- or (R)-binaphthyl fluorescent molecules with opposite or the same handedness as chiral fluorescent moieties. Both switches exhibit reversible trans/cis isomerization when irradiated by 365 nm UV light and 520 nm green light in solvent and liquid crystal (LC) media. In contrast with the control (R, R, R)-switch 2 , when switch 1 is doped into nematic LCs, polarization inversion and switching-off of the CPL signals are achieved in the resultant helical superstructure upon irradiation with 365 nm UV and 520 nm green light, respectively. Meanwhile, the fluorescence intensity of the system is basically unchanged during this switching process. In particular, these variations of the CPL signals could be recovered after heating, realizing the true sense of CPL reversible switching. Taking advantage of the unique CPL switching, the proof-of-concept for “a dual-optical information encryption system” based on the above CPL active material is demonstrated.     

A comparative study of CE-SDS,SDS-PAGE,and Simple Western: Influences of sample preparation on molecular weight determination of proteins

The development of capillary electrophoresis, especially CE-SDS devices, has led CE-SDS to become an established tool in a wide range of applications in the analysis of biopharmaceuticals and is increasingly replacing its method of origin, SDS-PAGE. The goal of this study was to evaluate the comparability of molecular weight (MW) determination especially by CE-SDS and SDS-PAGE. For ensuring comparability, model proteins that have little or no posttranslational modifications and an IgG antibody were used. Only a minor influence of sample preparation conditions, including sample buffer, temperature conditions, and different reducing agents on the MW determination were found. In contrast, the selection of the MW marker plays a decisive role in determining the accurate apparent MW of a protein. When using different MW markers, the deviation in MW determination can exceed 10%. Interestingly, CE-SDS and 10% SDS-PAGE hardly differ in their trueness of MW determination. The trueness in relation to the reference MW for each protein was calculated. Although the trueness values for the model proteins considered range between 1.00 and 1.11 using CE-SDS, they range between 0.93 and 1.03 on SDS-PAGE, depending on the experimental conditions chosen.