Isoflavonoids from Astragalus membranaceus Hairy Roots

Chemistry of Natural Compounds -     

Identification of phytocompounds from Houttuynia cordata Thunb. as potential inhibitors for SARS-CoV-2 replication proteins through GC–MS/LC–MS characterization,molecular docking and molecular dynamics simulation

The COVID-19 pandemic caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a massive viral disease outbreak of international concerns. The present study is mainly intended to identify the bioactive phytocompounds from traditional antiviral herb Houttuynia cordata Thunb. as potential inhibitors for three main replication proteins of SARS-CoV-2, namely Main protease (Mpro), Papain-Like protease (PLpro) and ADP ribose phosphatase (ADRP) which control the replication process. A total of 177 phytocompounds were characterized from H. cordata using GC–MS/LC–MS and they were docked against three SARS-CoV-2 proteins (receptors), namely Mpro, PLpro and ADRP using Epic, LigPrep and Glide module of Schrödinger suite 2020-3. During docking studies, phytocompounds (ligand) 6-Hydroxyondansetron (A104) have demonstrated strong binding affinity toward receptors Mpro (PDB ID 6LU7) and PLpro (PDB ID 7JRN) with G-score of???7.274 and???5.672, respectively, while Quercitrin (A166) also showed strong binding affinity toward ADRP (PDB ID 6W02) with G-score -6.788. Molecular Dynamics Simulation (MDS) performed using Desmond module of Schrödinger suite 2020–3 has demonstrated better stability in the ligand–receptor complexes A104-6LU7 and A166-6W02 within 100 ns than the A104-7JRN complex. The ADME-Tox study performed using SwissADMEserver for pharmacokinetics of the selected phytocompounds 6-Hydroxyondansetron (A104) and Quercitrin (A166) demonstrated that 6-Hydroxyondansetron passes all the required drug discovery rules which can potentially inhibit Mpro and PLpro of SARS-CoV-2 without causing toxicity while Quercitrin demonstrated less drug-like properties but also demonstrated as potential inhibitor for ADRP. Present findings confer opportunities for 6-Hydroxyondansetron and Quercitrin to be developed as new therapeutic drug against COVID-19.

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基于特征建模的TDD系统大气波导干扰控制体系研究

大气波导干扰是特定气象条件下发生的时分双工（time-division duplex，TDD）系统内干扰，是TDD移动通信系统大规模组网面临的顽疾。在总结分析大气波导干扰成因和分类等的基础上，对大气波导干扰进行建模和表征，验证了海量干扰源在时域和频域的功率集总特征，并结合大量4G/5G现网实测数据给出了典型条件下内陆波导和海面波导的量化干扰信号传播模型，对于干扰的预测和预防具有重要意义。基于干扰特征，给出了TDD系统预防大气波导干扰的帧结构与组网的4项设计原则，5G现网数据表明干扰控制方案有效，上行干扰下降10 dB以上，相关原则对于6G系统的设计也具有指导意义。     

主存高效的公交网络路径规划索引

在公交时间表下给定起始和目标站点,路径规划查询返回一组到达时间早和换乘次数少的帕雷托最优路径.现有的索引方法需要大量运行时内存.本文提出主存空间高效的索引方法(a-)PAINT.(a-)PAINT对每个站点v预计算一组标签,使得对于从站点s到站点d的查询可以通过匹配s和d相关的标签高效地生成查询结果的一条路径.PAINT对任意查询返回最优路径.a-PAINT只需要很小的预处理开销,但可能返回多一趟换乘的次优路径.用真实的公交时间表与模拟查询测试,PAINT具有合理的预处理开销.a-PAINT需要更少量的预处理开销,在大规模公交网络下准确率达90％.     

Direct visualization of the nanoscopic three‐phase structure and stiffness of NBR/PVC blends by AFM nanomechanical mapping

The PeakForce Quantitative Nanomechanical Mapping based on atomic force microscope (AFM) is employed to first visualize and then quantify the elastic properties of a model nitrile rubber/poly(vinyl chloride) (NBR/PVC) blend at the nanoscale. This method allows us to consistently observe the changes in mechanical properties of each phase in polymer blends. Beyond measuring and discriminating elastic modulus and adhesion forces of each phase, we tune the AFM tips and the peak force parameters in order to reliably image samples. In view of viscoelastic difference in each phase, a three‐phase coexistence of an unmixed NBR phase, the mixed phase, and PVC microcrystallites is directly visualized in NBR/PVC blends. The nanomechanical investigation is also capable of recognizing the crosslinked rubber phase in cured rubber. The contribution of the mixed phase was quantified and it was found that the mechanical properties of blends are mainly determined by the homogeneity and stiffness of the mixed phase. This study furthers our understanding the structure–mechanical property relationship of thermoplastic elastomers, which is important for their potential design and applications. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019 , 57, 662–669     

基于物联网的智慧林业可持续发展策略研究

随着我国科技的不断进步,在“互联网+”大数据的背景下,林业的智慧化发展是必经之路。虽然我国智慧林业的发展已经取得了一定的突破,但是仍然存在着许多问题。基于此,文章在物联网技术的基础上,对智慧林业的可持续发展策略进行探讨。     

红外热成像在乳腺疾病检测的应用研究

乳腺疾病已严重危害女性身心健康,其中乳腺癌更位居全球范围内女性癌症发病率和死亡率首位,因此乳腺癌的早期发现意义重大。传统结构影像学早期检测疾病具有一定局限性,而红外热成像作为功能成像技术可为乳腺癌的早期筛查提供有效线索。因此本文主要就红外热成像在乳腺疾病的早期检测及预后评估的应用价值进行综述。     

Multi-Interactions in Ionic Liquids for Natural Product Extraction

Natural products with a variety of pharmacological effects are important sources for commercial drugs, and it is very crucial to develop effective techniques to selectively extract and isolate bioactive natural components from the plants against the background of sustainable development. Ionic liquids (ILs) are a kind of designable material with unique physicochemical properties, including good thermal stability, negligible vapor pressure, good solvation ability, etc. ILs have already been used in pharmaceuticals for extraction, purification, drug delivery, etc. It has been reported that multi-interactions, like hydrogen bonding, hydrophobic interactions, play important roles in the extraction of bioactive components from the plants. In this review, recent progress in the understanding of scientific essence of hydrogen bonding, the special interaction, in ILs was summarized. The extraction of various natural products, one important area in pharmaceutical, by conventional and functional ILs as well as the specific roles of multi-interactions in this process were also reviewed. Moreover, problems existing in bioactive compound extraction by ILs and the future developing trends of this area are given, which might be helpful for scientists, especially beginners, in this field.     

Theoretical Design of Biodegradable Phthalic Acid Ester Derivatives in Marine and Freshwater Environments

The biodegradability of phtalic acid esters in marine and freshwater environments was characterized by their binding free energy with corresponding degrading enzymes. According to comprehensive biodegradation effects weights, the binding free energy values were converted into dimensionless efficacy coefficient using ratio normalization method. Then, considering comprehensive dual biodegradation effects value and the structural parameters of PAEs in both marine and freshwater environments, a 3D-QSAR pharmacophore model was constructed, five PAE derivatives (DBP−COOH, DBP−CHO, DBP−OH, DINP−NH₂, and DINP−NO₂) were screened out based on their environmental friendliness, functionality and stability. The prediction of biodegradation effects on five PAE derivatives by biodegradation models in marine and freshwater environment increased by 15.90 %, 15.84 %, 27.21 %, 12.33 %, and 8.32 %, and 21.57 %, 15.21 %, 20.99 %, 15.10 %, and 9.74 %, respectively. By simulating the photodegradation path of the PAE derivative molecular, it was found that DBP−OH can generate ^.OH and provides free radicals for the photodegradation of microplastics in the environment.     

靶面激光光斑尺寸原位测量的研究

提供了一种简便易行的靶面激光光斑尺寸原位测量的方法。从高斯光束的横向光强分布特性出发,建立了激光烧蚀斑半径与辐照激光能量、光斑尺寸、烧蚀阈值间的关系式,模拟分析发现辐照激光光斑尺寸对烧蚀斑半径随辐照能量变化曲线有较大影响。对于脉宽为2 ms,波长为1064 nm的激光,实验测量了不同能量激光辐照下相纸烧蚀斑半径,并用推导出的关系式拟合测量数据,获得了靶面处光斑尺寸和样品烧蚀阈值。同时,也测量了不同位置处的光斑尺寸和样品烧蚀阈值,对高斯光束束腰位置和样品烧蚀阈值的光斑尺寸效应进行了验证。研究结果表明该技术结果可靠,简单高效。该技术可以为高能激光与固体物质相互作用的基础研究和激光加工等应用领域中实现简单方便地测量靶面光斑尺寸提供帮助。