Molecular Structure of Kerogen in the Longmaxi Shale: Insights from Solid State NMR,FT‐IR,XRD and HRTEM

Kerogen plays an important role in shale gas adsorption, desorption and diffusion. Therefore, it is necessary to characterize the molecular structure of kerogen. In this study, four kerogen samples were isolated from the organic-rich shale of the Longmaxi Formation. Raman spectroscopy was used to determine the maturity of these kerogen samples. High-resolution transmission electron microscopy (HRTEM), 13C nuclear magnetic resonance (13C NMR) , X-ray diffraction (XRD) and Fourier transform infrared (FT-IR) spectroscopy were conducted to characterize the molecular structure of the shale samples. The results demonstrate that VReqv of these kerogen samples vary from 2.3% to 2.8%, suggesting that all the kerogen samples are in the dry gas window. The macromolecular carbon skeleton of the Longmaxi Formation kerogen is mainly aromatic (fa’=0.56). In addition, the aromatic structural units are mainly composed of naphthalene (23%), anthracene (23%) and phenanthrene (29%). However, the aliphatic structure of the kerogen macromolecules is relatively low (fal*+falH=0.08), which is presumed to be distributed in the form of methyl and short aliphatic chains at the edge of the aromatic units. The oxygen-containing functional groups in the macromolecules are mainly present in the form of carbonyl groups (fac=0.23) and hydroxyl groups or ether groups (falO=0.13). The crystallite structural parameters of kerogen, including the stacking height (Lc=22.84 ?), average lateral size (La=29.29 ?) and interlayer spacing (d002=3.43 ?), are close to the aromatic structural parameters of anthracite or overmature kerogen. High-resolution transmission electron microscopy reveals that the aromatic structure is well oriented, and more than 65% of the diffractive aromatic layers are concentrated in the main direction. Due to the continuous deep burial, the longer aliphatic chains and oxygen-containing functional groups in the kerogen are substantially depleted. However, the ductility and stacking degree of the aromatic structure increases during thermal evolution. This study provides quantitative information on the molecular structure of kerogen samples based on multiple research methods, which may contribute to an improved understanding of the organic pores in black shale.     

我国新记录绿潮物种Ulva laetevirens的比较叶绿体基因组学研究

在全球范围内广泛暴发的石莼属绿潮既包括大规模暴发的跨海域绿潮,也包括小规模暴发的局地绿潮。我国有关绿潮致灾物种的研究对象主要集中于黄海绿潮浒苔,而针对局地绿潮致灾物种的研究尚处于起步阶段。针对局地绿潮物种的鉴定和分布调查是有效预防和监测潜在大规模绿潮暴发的重要环节。本文对2020年11月初于山东烟台第一海水浴场暴发的石莼属绿潮进行了初步研究。经随机采样获得了12株藻体,根据tufA分子标记初步将其中11株鉴定为Ulvalaetevirens。本研究完成了U. laetevirens的一个代表性株系CNS00533的叶绿体基因组构建和解析。叶绿体基因组为110 889 bp,含有71个蛋白编码基因、27个tRNA基因和3个rRNA基因(rrl、rrn和rrn5)。烟台海域U.laetevirens株系叶绿体基因组基因组成和排列顺序与爱尔兰海域U.laetevirens株系MT179351完全一致,DNA序列相似性为99.8%,进一步证明CNS00533为U.laetevirens。此外,U.laetevirens的烟台株系与爱尔兰株系的叶绿体基因组也存在差异,烟台株系比爱尔兰株系多了5个I型内含子和1个II型内含子,导致叶绿体基因组长度增加7kb。CNS00533与U.rigidaMT179352叶绿体基因组之间存在多个不同的长片段插入序列(763—2 346 bp), DNA序列相似性也较低(93.1%);与U. australis MT179348相比差异更大,存在一个较大(覆盖45个基因)的基因组反转事件。在基于71个蛋白编码基因的遗传进化树中, CNS00533与U. laetevirens MT179351聚类在一枝,与U. rigida MT179352遗传距离较近,与U. australis MT179348的遗传距离很远,表明U. laetevirens、U. rigida和U. australis为石莼属的3个不同物种。2020年11月烟台海域局地绿潮事件的原因种U. laetevirens在我国近海绿潮事件中首次报道,本研究对该物种的分子进化分析将有助于对我国近海绿潮监测、物种鉴定提供数据支持和理论依据。     

基于网络药理学和分子对接探讨左金丸治疗肝癌的作用机制

目的：运用网络药理学和分子对接方法探讨左金丸治疗肝癌的作用机制。方法：从TCMSP和BATMAN-TCM数据库获取左金丸的化合物及其相应靶点,检索GeneCards、OMIM和TTD 3个数据库获得肝癌的相关靶基因,取两者靶基因交集得到左金丸治疗肝癌的预测靶基因;运用Cytoscape 3.7.1软件构建左金丸-化合物-靶点-肝癌和PPI网络图;运用R软件对预测靶基因进行GO和KEGG富集分析;最后运用分子对接技术对关键化合物和靶点进行验证。结果：共获取左金丸35个化合物及173个相应靶点,左金丸与肝癌的共同靶点有103个。PPI结果表明AKT1、MAPK1、TP53、JUN和RELA可能为左金丸治疗肝癌的关键靶点。富集分析示左金丸可能通过乙型肝炎、卡波西肉瘤相关疱疹病毒感染、人巨细胞病毒感染、丙型肝炎、MAPK信号通路、肝癌等信号通路抗肝癌。分子对接结果示槲皮素和黄连素均能与AKT1和MAPK1稳定结合。结论：本研究初步揭示了左金丸通过多成分、多靶点、多通路治疗肝癌的作用机制,为后续左金丸治疗肝癌提供理论参考。     

Researches on the Internal Molecular Weight Uniformity of Chitosan Biomaterials

Uniform molecular weight(Mw)chitosan(CS)is highly demanded in medical biomaterial industry.This present article described heterogeneous degradation of CS in aqueous HCl/ethanol solution,in which progress uniform Mw CS was successfully prepared.The Mw distribution of CS was measured by gel permeation chromatography(GPC)analysis.Moreover,the structure and properties of degraded CS were characterized by Fourier transform infrared spectroscopy(FT-IR),nuclear magnetic resonance spectroscopy(^1H NMR),X-ray diffraction(XRD)and thermogravimetric(TG)analysis.In addition,the biocompatibility of degraded CS was also assessed by hemolysis rate(HR)measurement.The Mw of CS dramatically decreased from 246 KDa to 76 k Da at the initial 30 min,and stabilized at 18 kDa after 24 h.GPC analysis results showed that the degraded CS molecular become homogenization.FT-IR and 1 H NMR analysis confirmed the basic structure of CS molecular backbone was not destroyed during this progress.Besides,the water solubility of CS was not significantly influenced by this reaction.Moreover,the XRD analysis revealed that crystallinity of degraded CS increased from 70.32% to 99.25%with time.The TG analysis showed improved thermal stability of degraded CS.HR measurement demonstrated the degraded CS possessed excellent biocompatibility.This simple and efficient heterogeneous degradation would open up a new route to produce uniform Mw CS.     

济阳坳陷古近纪沟鞭藻分子化石的分布与控制因素

济阳坳陷古近纪沟鞭藻化石十分丰富,沟鞭藻为有机质富集层的形成作出了重要贡献。三芳甲藻甾烷和甲藻甾烷是沟鞭藻及其祖先在古代沉积物中两种重要的存在形式,并且它们几乎专一性地由沟鞭藻提供。研究发现,沟鞭藻的不同属种,德弗兰藻属、多刺甲藻属、渤海藻类等,均可以提供丰富的三芳甲藻甾烷和甲藻甾烷,但是三芳甲藻甾烷和甲藻甾烷对沉积环境的变化具有不同的响应。在淡水、半咸水、咸水等不同水介质条件下,三芳甲藻甾烷指数稳定分布在0.50～0.96之间,高丰度的三芳甲藻甾烷与地层中丰富的沟鞭藻化石相一致,因而三芳甲藻甾烷是指示沟鞭藻输入的有效分子化石。甲藻甾烷的丰度与古沉积环境存在密切关系,高盐环境有利于甲藻甾烷的形成和保存,随着盐度的降低甲藻甾烷指数在0.04～0.74这样一个较大的范围内变化,其发育程度与有机质沉降过程中和成岩作用早期遭受的微生物降解作用有关,强烈的生物降解不利于甲藻甾烷的保存。     

Cosmic-ray positrons: are there primary sources?

Galactic cosmic rays consist of primary and secondary particles. Primary cosmic rays are thought to be energized by first order Fermi acceleration processes at supernova shock fronts within our Galaxy. The cosmic rays that eventually reach the Earth from this source are mainly protons and atomic nuclei, but also include electrons. Secondary cosmic rays are created in collisions of primary particles with the diffuse interstellar gas. They are relatively rare but carry important information on the Galactic propagation of the primary particles. The secondary component includes a small fraction of antimatter particles, positrons and antiprotons. In addition, positrons and antiprotons may also come from unusual sources and possibly provide insight into new physics. For instance, the annihilation of heavy supersymmetric dark matter particles within the Galactic halo could lead to positrons or antiprotons with distinctive energy signatures. With the High-Energy Antimatter Telescope (HEAT) balloon-borne instrument, we have measured the abundances of positrons and electrons at energies between 1 and 50 GeV. The data suggest that indeed a small additional antimatter component may be present that cannot be explained by a purely secondary production mechanism. Here we describe the signature of the effect and discuss its possible origin.     

Rovibrational excitation of HD in collisions with atomic and molecular hydrogen

We have computed cross-sections and rate coefficients for rovibrational transitions in HD, induced by collisions with atomic and molecular hydrogen. We employed fully quantum-mechanical methods and the potential of Boothroyd et al. for H–HD, and that of Schwenke for H₂–HD. The rate coefficients for vibrational relaxation v =1→0 of HD are compared with the corresponding values for H₂. The influence of vibrationally excited channels on the rate coefficients for rotational transitions within the v =0 vibrational ground state of HD is shown to be small at T =500 K, where T is the kinetic temperature. The rate coefficients, for 100 T 2000 K, are available from http://ccp7.dur.ac.uk/.     

13mm低温制冷谱线接收系统和星际水分子观测研究

为了开拓短厘米波单天线星际分子的观测和研究,在乌鲁木齐天文站２５ｍ射电望远镜１３ｍｍ低温制冷接收机的基础上,配置了声表面波频谱仪和谱线数据采集系统,组成了１３ｍｍ低温致冷谱线接收机．接收机前端是一个工作在低温２０Ｋ的低噪声放大器,本振是２２ＧＨｚ的锁相源．接收机的平均噪声温度为５０Ｋ．后端是一个宽带的（４０ＭＨｚ）高分辨率（４０ｋＨｚ）的声表波频谱仪．利用这套系统观测了一批已知的水脉泽源,观测系统正常,结果合理．观测结果表明,乌鲁木齐天文站良好的站址和２５ｍ射电望远镜给厘米波段星际分子谱线观测提供了一个很好的条件．     

基于网络药理学和分子对接技术探究柯里拉京治疗卵巢癌的关键靶点及分子机制

目的：采用网络药理学和分子对接技术相结合的方法探究柯里拉京（Cor）治疗卵巢癌的关键作用靶点和分子机制。方法：利用PharmMapper、TargetNet及Swiss Target Prediction在线工具预测Cor的作用靶点,通过OMIM、TTD、CTD、DisGenet、PharmGKB及MalaCards数据库获取卵巢癌相关的疾病靶点,并将药物靶点与疾病靶点取交集得到Cor治疗卵巢癌的预测靶点。借助STRING数据库、Cytoscape 软件构建蛋白质-蛋白质相互作用（PPI）网络,并采用CentiScape插件筛选出PPI网络中的核心靶点。运用GEPIA和Kaplan-Meier Plotter在线平台分别对这些核心靶点进行基因表达差异分析和生存分析,以明确Cor治疗卵巢癌的关键靶点。利用DAVID数据库进行基因本体（GO）功能及京都基因与基因组百科全书（KEGG）通路富集分析。运用Autodock Vina软件进行正向分子对接,预测关键靶点和Cor之间的结合活性。结果：Cor治疗卵巢癌的预测作用靶点共24个,其中RAC-α丝氨酸/苏氨酸蛋白激酶(AKT1)、表皮生长因子受体(EGFR)、雌激素受体1(ESR1)、原癌基因酪氨酸蛋白激酶(SRC)是Cor治疗卵巢癌的关键靶点,主要涉及血管内皮生长因子(VEGF)信号通路、缺氧诱导因子-1(HIF-1)信号通路及叉头样转录因子(FoxO)信号通路,可能通过调控细胞凋亡、细胞增殖、血管内皮细胞迁移等生物过程而发挥治疗卵巢癌的作用。分子对接结果显示,Cor与预测靶点之间具有较好的亲和力,表明通过网络药理学预测作用靶点的方法具有良好的可靠性。结论：Cor是通过多靶点、多通路的协同作用来干预多个生物过程,从而发挥其抗卵巢癌疗效,为进一步研究其治疗卵巢癌的分子机制提供了新的线索。