Isolation and In Silico SARS-CoV-2 Main Protease Inhibition Potential of Jusan Coumarin,a New Dicoumarin from Artemisia glauca

A new dicoumarin, jusan coumarin, (1), has been isolated from Artemisia glauca aerial parts. The chemical structure of jusan coumarin was estimated, by 1D, 2D NMR as well as HR-Ms spectroscopic methods, to be 7-hydroxy-6-methoxy-3-[(2-oxo-2H-chromen-6-yl)oxy]-2H-chromen-2-one. As the first time to be introduced in nature, its potential against SARS-CoV-2 has been estimated using various in silico methods. Molecular similarity and fingerprints experiments have been utilized for 1 against nine co-crystallized ligands of COVID-19 vital proteins. The results declared a great similarity between Jusan Coumarin and X77, the ligand of COVID-19 main protease (PDB ID: 6W63), M^pro. To authenticate the obtained outputs, a DFT experiment was achieved to confirm the similarity of X77 and 1. Consequently, 1 was docked against M^pro. The results clarified that 1 bonded in a correct way inside M^pro active site, with a binding energy of −18.45 kcal/mol. Furthermore, the ADMET and toxicity profiles of 1 were evaluated and showed the safety of 1 and its likeness to be a drug. Finally, to confirm the binding and understand the thermodynamic characters between 1 and M^pro, several molecular dynamics (MD) simulations studies have been administered. Additionally, the known coumarin derivative, 7-isopentenyloxycoumarin (2), has been isolated as well as β-sitosterol (3).     

激光剥蚀电感耦合等离子体质谱新进展

简单介绍了激光剥蚀电感耦合等离子体质谱(LA-ICP-MS)的基本原理及装置。分别对LA-ICP-MS在飞秒激光器、紫外激光器、固液气溶胶混合进样、集合式小样品标样、原位统计分布技术上的技术新进展进行了详细的评述。最后对LA-ICP-MS在元素含量分析与空间分布分析中所占的地位及其应用前景进行了展望。     

New Stereoselective GC Phases: Immobilized Chiral Polysiloxanes with (S)-(–)-t-Leucine Derivatives as Selectors

New chiral polysiloxanes have been prepared as stationary phases for gas chromatography, with (S)-(–)-t-leucine-t-butylamide, (S)-(–)-t-leucine-(S)-(–)-1-phenylethylamide, (S)-(–)-t-leucine-(S)-(–)-1-(α-naphthyl)ethylamide, (S)-(–)-t-leucine-(R)-( + )-1-phenylethylamide, and (S)-(–)-t-leucine-(R)-( + )-1-(α-naphthyl)ethylamide as selectors. Immobilization is achieved by radical-induced cross-linking with 1,3,5,7-tetravinyl-1,3,5,7-tetramethylcyclotetrasiloxane (V₄) and dicumyl peroxide (DCUP) as cross-linking reagents and cured at 170°C. Under these conditions, racemization of (S)-(–)-t-leucine is less than 4.5% (R) for 1 h curing, while for polysiloxanes with the conventional (S)-(–)-valine selectors about 20% of R-enantiomers are formed by racemization. In the presence of 5% (w/w) V₄ and 6% of DCUP with regard to the phases, 70–80% immobilization is achieved; without V₄, the degree of immobilization is about 50% for both the (S)-(–)-t-leucine and (S)-(–)-valine selectors. As the size of the amide moieties of the selectors increases from t-butyl to 1-(α-naphthyl)ethyl, the degree of immobilization decreases. If the curing time is prolonged to 2 h, the extent of racemization increases. The selectivity factors achieved for amino acid enantiomers and similar pharmaceuticals are generally higher than those obtained with the corresponding non-immobilized Chirasil-Val phases.     

A novel synthesis of polyethers with pendant hydroxyl groups by polyaddition of bis(oxetane)s with bis(phenol)s

The polyaddition of 1,4-bis[(3-ethyl-3-oxetanyl)methoxymethyl]benzene (BEOB) with 3,3′,5,5′-tetrachlorobisphenol A (TCBPA) was examined with or without catalysts. High molecular weight polymer (polymers 1) (M_n = 13,600) with pendant primary hydroxyl groups was obtained in a 99% yield without any gel products when the reaction was performed with 5 mol % of tetraphenylphosphonium bromide as a catalyst in NMP at 160°C for 96 h. However, when the reaction was carried out without a catalyst under the same conditions, a low molecular weight polymer (M_n = 3200) was obtained in a 51% yield. The structure of the resulting polymer was confirmed by IR, ¹H-NMR, and ¹³C-NMR spectra. In this reaction system, it was also found that tetraphenylphosphonium iodide and crown ether complexes such as 18-crown-6 (18-C-6)/KBr and 18-C-6/KI have high catalytic activity. Polyadditions of 1,4-bis[(3-methyl-3-oxetanyl)methoxymethyl]benzene with TCBPA and BEOB with 3,3′,5,5′-tetrabromobisphenol-S were also examined, and corresponding polymers (polymers 2 and 3) were obtained in good yields. © 1999 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 37: 2781–2790, 1999     

A two-step matrix splitting method for the mixed linear complementarity problem

In this paper, on the base of the methodology of the new modulus-based matrix splitting method in [Optim. Lett., (2022) 16:1427-1443], we establish a two-step matrix splitting (TMS) method for solving the mixed linear complementarity problem (MLCP). Two sufficient conditions to ensure the convergence of the proposed method are presented. Numerical examples are provided to illustrate the feasibility and efficiency of the proposed method.     

EAST新快控电源保护系统的设计

针对EAST超导托卡马克实验装置的新快控电源系统AC-DC-AC各环节工作中可能出现的问题,提出各环节的控制保护方法。通过深入研究核聚变领域快速控制电源的保护机理,并结合核聚变装置的需要,设计了抑制浪涌电流电路、电压保护电路、过电流保护电路、过温保护电路、电能泄放保护电路及撬棒保护电路,与传统的保护法相比,该方案具有保护范围广、可靠性强、安全性高的特点。实验结果表明,该电源保护系统可以确保电源在突发故障情况下安全可靠地退出,有效保护超导托卡马克实验装置内的超导磁体及电源各器件不受损坏,从而验证了设计方案的正确性和有效性。     

H-ZSM-5沸石表面吸附态烯烃正离子自由基的不等价磁相互作用的ESR研究

本文报道在经氧气高温处理后的H-ZSM-5沸石所生成的多种开链及闭环的乙烯正离子基衍生物、利用计算机模拟了解在沸石孔洞内的化学吸附情形、同时帮助判定正确的超精细作用产生的非等价质子偶合常数,利用-乙烯正离子基的磁不对称性了解自由基与沸石产生的作用及离子-分子间的化学反应.本文提出一个新方程式,它利用分子的对称性来了解这些正离子自由基的非平面性的几何形状.     

粉螨科(Acaridae)一新种记述(蜱螨亚纲:真螨目)

本文记述作者在江西省庐山从粮站的面粉中采得粉螨科(Acaridae)粉螨属(Acarus)—新种,庐山粉螨(Acarus lushanensis sp.nov.)新种。模式标本保存于江西大学生物学系。     

The exact analytical solutions to the new model of reservoir filtration problem

The present study has obtained the new model of the reservoir filtration problemby taking into account the effect of wellbore storage and skin and by making use ofthe coupled equations of doubled porous media filtration and consequently has got,through various forms of limits,the exact analytical solutions of the three commonreservoirs(fissure,homogeneous and the two-layered)pressure distribution under theconditions of three boundaries,i.e.,infinite boundary,sealed finite boundary and thefinite boundary at constant pressures.     

浙江植物区系新资料（Ⅱ）

在编撰《浙江植物志》（新编）过程中,通过野外调查、模式标本检查、分类学文献研究等方法,在浙江种子植物分类方面取得了若干新发现。（1） 修订了5个植物分类群：将钟氏柳Salix tsoongii Cheng 改隶为粤柳的变种S. mesnyi var. tsoongii（Cheng） Z.H.Chen,W.Y.Xie et S.Q.Xu;将白花八角莲Podophyllum pleianthum var. album Masam.组合为Dysosma pleiantha （Hance） Woodson f. alba （Masam.） W.Y.Xie et D.D.Ma;将短毛紫荆Cercis chinensis Bunge f. pubescens C.F.Wei提升为变种C. chinensis Bunge var. pubescens （C.F.Wei） G.Y.Li et Z.H.Chen;恢复了落叶女贞Ligustrum compactum （Wall.ex G.Don） Hook.f. et Thomson ex Brandis var. latifolium Cheng的变种地位,将L.lucidum W.T.Aiton var. latifolium （Cheng） Cheng作为其新异名;肯定了钟氏蓟Cirsium tsoongianum Ling的种级地位,并将钟氏线叶蓟C. lineare （Thunb.） Sch.Bip.var. tsoongianum （Ling） Ling和杭蓟C. tianmushanicum C.Shih作为其新异名。（2） 描述了7个植物新分类群,其中,无毛黄山紫荆Cercis chingii Chun var. glabrata G.Y.Li et Z.H.Chen和无刺裸实Gymnosporia diversifolia Maxim.var. inermis Z.H.Chen et G.Y.Li为新变种;绿花三叶木通Akebia trifoliata （Thunb.） Koidz.f. dapanshanensis G.Y.Li et Zi L.Chen等5个为新变型。