Quantitative structure-activity relationships of nicotine analogues as neuronal nicotinic acetylcholine receptor ligands

Quantitative structure-activity relationships of 34 pyrrolidine-modified nicotine agonists are investigated for their binding affinity toward neuronal nicotinic acetylcholine receptor. The results indicate that a large substituent at the R₁, R₂, and R₃ position is detrimental to the binding affinity. Likewise, a large substituent at the R₂ or R₃ position as well as a hydrogen bond accepting substituent at the R_2β position are not beneficial to the binding.     

估测水稻叶层氮浓度的新型蓝光氮指数

基于不同氮素水平与品种类型的多个田间试验,综合分析了水稻冠层高光谱植被指数与叶层氮浓度的定量关系.结果表明：对氮反应最敏感的波段为红光665～675 nm、蓝光490～500 nm和红边区域波段680～760 nm.400～2500 nm波段范围内两波段植被指数与水稻叶层氮浓度相关性最好的是550～600 nm与500～550 nm,属绿光波段组合,决定系数（R²）最高的是比值指数SR(533,565).以3个蓝光波段构建的光谱参数R₄₃₄/(R₄₉₆+R₄₀₁)（蓝光氮指数）与水稻叶层氮浓度呈极显著的直线相关关系,与SR(533,565)相比,该参数显著提高了对叶层氮浓度的预测性.独立资料检验结果显示,R₄₃₄/(R₄₉₆+R₄₀₁)对水稻叶层氮浓度具有较好的预测性,检验根均方差（RMSE）和相对误差（RE）值分别为9.67%和8%,是一种适合于水稻叶层氮浓度估测的良好高光谱植被指数.     

玉米/花生间作行比和施磷对玉米光合特性的影响

试验于2014—2015年设玉米/花生间作2∶2(R₁)、2∶4(R₂)和2∶8(R₃)三种间作模式,研究了间作行比和施磷对玉米冠层光照日变化、功能叶的SPAD值、光合-光强响应曲线和光合-CO₂响应曲线的影响,以探究间作玉米适应强光的光合机理.结果表明: 间作玉米冠层日均光照表现为R₃>R₂>R₁;大口期至灌浆期,间作玉米穗位叶的SPAD值、表观量子效率(AQY)、光补偿点(LCP)、光饱和点(LSP)、光饱和时的最大净光合速率(LSP_n)、羧化效率(CE)、最大电子传递速率(J_max)、磷酸丙糖利用率(TPU)、气孔导度(g_s)、蒸腾速率(T_r)和净光合速率(P_n)均表现为R₃>R₂>R₁,胞间CO₂浓度(C_i) 则为R₁>R₂>R₃;蜡熟期R₃间作玉米的AQY、LSP_n、g_s、CE、J_max和TPU均低于R₂间作玉米;施磷能提高AQY、LSP_n、CE、V_{c max}、J_max和TPU等光合参数.这说明间作玉米g_s、AQY、CE、V_{c max}、J_max和TPU随着光强增加逐渐提高是其增强利用强光能力的关键,但超过一定光强易早衰,施磷肥有助于增强玉米对强光的利用和延缓叶片衰老.     

Synthesis and structural characterization of two cis-dioxorhenium(V) ReO2[SN][P] mixed-ligand complexes

Two novel five-coordinate cis-dioxorhenium(V) complexes of the general formula ReO₂[R₂NCH₂CH₂S][PPh₃] (R₂N=Et₂N, complex 1 and R₂N=(o-CH₃O---C₆H₄N(CH₂CH₂)₂N, complex 2) have been synthesized by reacting ReOCl₃(PPh₃)₂ with the respective bidentate ligands R₂NCH₂CH₂SH. The complexes have been characterized by elemental analysis, IR, NMR spectroscopies and X-ray crystallography. X-ray crystallographic studies showed that the coordination geometry around rhenium is distorted trigonal bipyramidal. The basal plane is defined by the two doubly bonded oxygen atoms and the sulfur of the bidentate ligand, while the nitrogen of the ligand and the phosphorus occupy the apical positions.     

QSAR study on inhibition of brain 3-hydroxy-anthranilic acid dioxygenase (3-HAO): A molecular connectivity approach

The ability of 4,5-, 4,6-disubstituted and 4,5,6-trisubstituted 3-hydroxyanthranilic acid derivatives to reduce the production of the excitotoxin quinolinic acid (QUIN) by inhibition of brain 3-hydroxyanthranilic acid dioxygenase (3-HAO) has been investigated using molecular connectivity indices (⁰χ^v, ¹χ^v, ²χ^v). The in-vivo inhibition of 3-HAO in rat cortex (pIC₅₀, nM) is used for this purpose. The regression models obtained suggest that the degree of branching of the compounds under study have a dominant role in the observed inhibition potency. The data were used to generate quantitative structure–activity relationship (QSAR) models for estimating the potency of 3-HAO. The information obtained from the correlation should be useful in designing more potent analogues.     

黄河口不同恢复阶段湿地土壤N2O产生过程对氮输入的响应

以黄河口生态恢复前后未恢复区(R₀)、2007年恢复区(R₂₀₀₇)和2002年恢复区(R₂₀₀₂)的芦苇湿地为研究对象,研究了不同形态氮输入对湿地土壤N₂O产生过程的影响与贡献.结果表明: 硝态氮(NO₃^--N)输入对恢复区湿地土壤N₂O总产生量的影响远远大于铵态氮(NH₄⁺-N),但两者均抑制了R₀土壤的N₂O总产生量.尽管NO₃^--N输入对R₂₀₀₂表层土壤N₂O总产生量的影响明显大于R₂₀₀₇,但二者的N₂O产生量均随氮输入量的增加而增加.恢复区湿地土壤的反硝化作用和硝化细菌反硝化作用受NO₃^--N输入的影响明显,而R₀土壤产生N₂O的生物过程受其影响并不显著.尽管NH₄⁺-N输入对湿地土壤N₂O的总产生量影响不大,但其输入整体促进了R₀ 土壤的硝化细菌反硝化作用、R₂₀₀₇土壤的硝化作用和R₂₀₀₂土壤的非生物作用.比较而言,NO₃^--N输入对R₀、R₂₀₀₇和R₂₀₀₂湿地土壤N₂O产生的非生物作用主要表现为抑制,NH₄⁺-N输入则整体提高了R₀和R₂₀₀₂湿地土壤非生物作用的N₂O产生量,这与不同形态氮输入对土壤pH的调节作用密切相关.研究发现,NO₃^--N输入大大增加了湿地土壤的N₂O总产生量,改变了原有湿地土壤生物作用和非生物作用的贡献模式,故生态恢复工程导致的营养盐输入(NO₃^--N)应受到特别关注.     

黄河口不同恢复阶段湿地土壤N2O产生过程对氮输入的响应

以黄河口生态恢复前后未恢复区(R₀)、2007年恢复区(R₂₀₀₇)和2002年恢复区(R₂₀₀₂)的芦苇湿地为研究对象,研究了不同形态氮输入对湿地土壤N₂O产生过程的影响与贡献.结果表明: 硝态氮(NO₃^--N)输入对恢复区湿地土壤N₂O总产生量的影响远远大于铵态氮(NH₄⁺-N),但两者均抑制了R₀土壤的N₂O总产生量.尽管NO₃^--N输入对R₂₀₀₂表层土壤N₂O总产生量的影响明显大于R₂₀₀₇,但二者的N₂O产生量均随氮输入量的增加而增加.恢复区湿地土壤的反硝化作用和硝化细菌反硝化作用受NO₃^--N输入的影响明显,而R₀土壤产生N₂O的生物过程受其影响并不显著.尽管NH₄⁺-N输入对湿地土壤N₂O的总产生量影响不大,但其输入整体促进了R₀ 土壤的硝化细菌反硝化作用、R₂₀₀₇土壤的硝化作用和R₂₀₀₂土壤的非生物作用.比较而言,NO₃^--N输入对R₀、R₂₀₀₇和R₂₀₀₂湿地土壤N₂O产生的非生物作用主要表现为抑制,NH₄⁺-N输入则整体提高了R₀和R₂₀₀₂湿地土壤非生物作用的N₂O产生量,这与不同形态氮输入对土壤pH的调节作用密切相关.研究发现,NO₃^--N输入大大增加了湿地土壤的N₂O总产生量,改变了原有湿地土壤生物作用和非生物作用的贡献模式,故生态恢复工程导致的营养盐输入(NO₃^--N)应受到特别关注.     

行距和播种量对冬小麦冠层光合有效辐射垂直分布、生物量和籽粒产量的影响

为明确行距和播种量对冬小麦冠层光合有效辐射(PAR)垂直分布、生物量和籽粒产量的影响,在不增加水肥等投入的基础上,设置等行距(R₁,20 cm+20 cm)、宽窄行(R₂,12 cm+12 cm+12 cm+24 cm)两种行距方式和低(D₁,120 kg·hm^-2)、中(D₂,157.5 kg·hm^-2)、高(D₃,195 kg·hm^-2)3个播种量水平,分析不同处理组合下冬小麦主要生育时期冠层PAR的截获率及利用率、群体光合能力、生物量和产量差异。结果表明: 冬小麦冠层总PAR截获率、上层PAR截获率均表现为R₁行距显著大于R₂,而中层和下层PAR截获率则表现为R₂大于R₁,且在中层差异显著;从小麦开花至成熟期,相同播种量下R₂行距光合势(LAD)、群体光合速率(CAP)、PAR转化率和利用率都显著高于R₁,并以R₂D₂处理最大;冬小麦的群体生物量(BA)和不同层次叶片生物量(BL)均表现为随播种量增加而增加,但单株生物量(BP)则相反。在同一播种量下,BA、BL和BP均在开花期之后表现为R₂行距高于R₁,其中,BA、BP在成熟期行距间差异显著,中层和下层BL在D₂、D₃播种量下行距间差异显著;不同处理组合间冬小麦的穗数、穗粒数、千粒重、籽粒产量分别以R₂D₃、R₂D₁、R₂D₁、R₂D₂最大,其中,R₂行距下千粒重、穗粒数和籽粒产量显著大于R₁。综上,改变行距可以改善小麦冠层中下层PAR的截获量,增强冬小麦单株和群体光合能力、光合有效辐射的利用及转化效率,提高生物量和籽粒产量。在冬小麦高产栽培中,应重视通过优化田间结构,塑造麦田理想的群体光合结构,以充分利用单位土地面积上光照资源,挖掘作物自身的光合生产潜力,达到高产高效的目的。在本试验条件下,以R₂D₂配置群体光合能力、光合有效辐射利用率和产量最佳。     

山西历山千金榆群落物种多样性研究

在野外调查的基础上,应用Patric丰富度指数（R₀）、Simpson指数（λ）和Shannon-Wiener多样性指数（H'）、Pielou均匀度指数（E₁）和Alatalo均匀度指数（E₅）等对山西历山千金榆群落物种多样性进行了分析研究。结果表明：（1）千金榆群落R₀、H'、E₁和E₅等多样性指数变化趋势基本一致,λ与H'等指数变化趋势相反;综合考虑：千金榆群落的物种多样性顺序为群丛Ⅰ（千金榆-山胡椒-糙苏群丛） > 群丛Ⅲ（千金榆-连翘-糙苏群丛） > 群丛Ⅳ（千金榆-土庄绣线菊+连翘-鹿药群丛） > 群丛Ⅶ（千金榆-接骨木-贝加尔唐松草+淫羊藿群丛） > 群丛Ⅱ（千金榆-小花溲疏-糙苏群丛） > 群丛Ⅵ（千金榆-小花溲疏-香根芹群丛） > 群丛Ⅴ（千金榆-小花溲疏-鹿药群丛）;（2）乔木层多样性与灌木层多样性、草本层多样性呈负相关（P<0.05）,而灌木层多样性与草本层的多样性相关不显著（P>0.05）;（3）千金榆各群丛间多样性指数差异不显著。     

滨海盐土土壤水分的高光谱参数及估测模型

基于滨海盐土5个试验点的土壤含水量和室内土壤表面高光谱反射率,综合分析了350～2500 nm波段范围内土壤含水量与土壤光谱之间的关系,并基于比值光谱指数(RSI)、归一化光谱指数(NDSI)和差值光谱指数(DI)确定了光谱参数,进而构建土壤含水量估测定量模型.结果表明： 滨海盐土原始光谱反射率与土壤含水量呈显著负相关关系,且最大负相关出现在1930 nm(r=0.86)附近.对RSI、NDSI和DI的直线回归方程、幂函数回归方程进行对比,以RSI(R₁₄₀₇,R₁₄₅₉)为自变量构建的土壤含水量指数函数线性回归方程决定系数最大(0.780),标准误较小(0.016),拟合方程为y=0.00001e^9.72053x.估测模型能够更好地监测滨海盐土土壤水分状况.基于RSI(R₁₄₀₇,R₁₄₅₉)构建的模型可实现对江苏省滨海盐土土壤水分的精确监测.     

Salt-Enhanced Aminolysis of Acyl-α-Chymotrypsins by Dipeptides

Increase in KC1 concentration from 0.1 m to 3 m enhances the chymotrypsin-catalyzed acyl-transfer to a series of dipeptides, H₂N—CH(R₁)C(O)NHCH(R₂)C(O)O, by factors between 15 and 44. The observed positive salt effect seems to be a screening of the unfavorable electrostatic interaction between the dipeptide carboxyl group and a negatively charged area in the S' subsite on the enzyme surface. The effect is of practical use in preparative peptide synthesis—in 3 m KCl solutions the analytical yields of tripeptides of up to 99 per cent have been obtained.     

Synthesis and QSAR studies of 4-substituted phenyl-2,6-dimethyl-3, 5-bis-N-(substituted phenyl)carbamoyl-1,4-dihydropyridines as potential antitubercular agents

Synthesis and QSAR studies of the title compounds have resulted in the identification of structural and physicochemical parameters (MR, sigma(o), sigma(m), sigma(p)) contributing to antitubercular activity. Among these, carbamoyl phenyl ring substituted at 3 and 4 position with NO(2) group or 2 position with Cl or OCH(3) group shows >90% inhibition against H(37)Rnu comparable to other substituted phenyls.     

Three-dimensional quantitative structure–activity relationship (3D-QSAR) of 3-aryloxazolidin-2-one antibacterials

Three-dimensional quantitative structure–activity relationship (3D-QSAR) studies for 3-aryloxazolidin-2-one antibacterials were performed using the genetic function approximation algorithm. This study was performed using 60 compounds, in which the QSAR models were developed using a training set of 50 compounds. The in vitro minimum inhibitory concentration (MIC) against Staphylococcus aureus SFCO-1a was used for the study. The predictive ability of the QSAR model was evaluated by using a test set of 10 compounds. The statistical quality of the QSAR models was assessed using statistical parameters r², r²_cv (cross-validated r²), r²_pred (predictive r²) and lack of fit measure (LOF). The results obtained indicate that the antibacterial activity of the 3-aryloxazolidin-2-ones is strongly dependent on electronic factor as expressed by lowest unoccupied molecular orbital energy (LUMO), spatial factor as expressed by density and thermodynamic factors accounted for by molar refractivity and heat of formation. The model is presently being used to design and predict new potent molecules prior to synthesis.     

Direct nitration of aryl groups σ-bound to ruthenium(II)

A new method has been developed for the preparation of nitroaryl transition metal complexes using copper(II) nitrate in the presence of acetic anhydride (Menke conditions) to directly nitrate an aryl group which is already σ-bound to a transition metal centre. Under these conditions ruthenium(II) aryl complexes of the type: (where R₁=R₂=H; R₁=H, R₂=CH₃; R₁=CH₃, R₂=H) react to yield three distinct types of nitroaryl-containing products (I–III).

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The preparation and characterisation of these compounds are described. X-ray crystallographic data for one example of each of the three types of compound, are also reported. The compounds that have been studied crystallographically are Ru(C₆H₄NO₂-4)(η²-O₂CCH₃)(CO)(PPh₃)₂ (1a), C₄₅H₃₇NO₅P₂Ru·(CH₂Cl₂)_0.5, a = 20.254(5), b=19.437(8), c=22.629(3) Å, β=115.390(10)°, monoclinic, space group C2/c, Z=8; Ru(C6H4N[O]O-2)- Cl(CO)(PPh₃)₂ (4a), C₄₃H₃₄ClNO₃P₂Ru, a=9.331(3), b=12.443(2), c=16.346(3) Å, =82.81(2), β=85.03(2), γ=74.76(2)°, triclinic, space group P , Z=2; Ru(C₆H₂CH₃-2,NO₂-4,N[O]O-6)Cl(CO)(PPh₃)₂ (5b), C₄₄H₃₅Cl- N₂O₅P₂Ru·(CH₂Cl₂)₂, a=19.497(3), b=14.502(3), c=19.340(5) Å, β=122.79(1)°, monoclinic, space group Cc, Z=4.     

自组装短肽R2I4R2对皮肤创伤快速修复过程的研究

研究探索自组装短肽R₂I₄R₂在人皮肤成纤维细胞体外三维培养的应用效果与对创伤修复过程的作用。通过圆二色谱仪分析不同时间、温度和离子条件对其二级结构的影响;刚果红染色宏观检测短肽自组装情况;体外培养人皮肤成纤维细胞探索细胞在R₂I₄R₂形成的纳米纤维网络中的生长状态及凋亡情况;建立SD大鼠皮肤创伤模型,HE染色与免疫组织化学检测其对皮肤创伤修复的病理变化。结果表明,R₂I₄R₂在不同条件下均可形成较为稳定的二级结构;自组装24h后可形成均一稳定的膜片状结构,为细胞三维培养提供支架;人皮肤成纤维细胞可在R₂I₄R₂形成的纳米纤维网络三维环境中生长且状态良好;动物实验表明,短肽R₂I₄R₂可减少炎症、促进新生血管生成、加速皮肤创伤修复过程。自组装短肽R₂I₄R₂作为新的纳米支架材料,可用于细胞三维培养与皮肤创伤修复。     

A dual block to cell cycle progression in HL60 cells exposed to analogues of vitamin D,

Abstract. The physiologically active form of vitamin D₃, 1,25-dihydroxy-vitamin D₃, (1,25(OH)₂, D₃), induces differentiation of several types of myeloid leukaemia cells. The acquisition of monocyte-like phenotype is accompanied by slower progression through the cell cycle, and G₁, block has been reported to be the basis of this effect. It is shown here that human promyelocytic leukaemia HL60 cells treated with analogues of vitamin D₃, which are potent inducers of monocytic differentiation, have an additional cell cycle block. Exposure to 10-⁷m 1,25(OH)₂, D₃, or 1,25-(OH)₂,-16-ene-D₃ resulted in monocytic differentiation and the expected G₁, block evident at approximately 48 h in a rapidly differentiating variant of HL60 cells (HL60-G), and at 96 h in the more slowly differentiating HL60-240 cells. In addition, a G₂,+M block was noted at approximately 72 h in HL60-G and HL60-240 cells. Exposure to vitamin D₃, analogues also markedly increased the number of dikaryons, suggesting that cytokinesis was impaired more than karyokinesis. Treatment with a third analogue 25-hydroxy-16,23-diene-D₃, produced little differentiation and had minimal effects on the cell cycle parameters. These findings indicate that vitamin D₃, analogues regulate cell proliferation by control of the transition of G₁, and G₂,+M phases, reminiscent of the cdc2/CDK2 type of cell cycle control.     

长期不同耕作措施对土壤团聚体特征及微生物多样性的影响

以豫西丘陵地区15年的保护性耕作试验为平台,研究了不同耕作措施对土壤水稳性团聚体分布及稳定性和土壤细菌、古菌及真菌多样性的影响.结果表明: 与传统耕作相比,免耕、深松覆盖和小麦-花生两茬耕作处理增加了>2000 μm粒级团聚体的相对含量,减少了<53 μm粒级团聚体的相对含量;显著提高了土壤团聚体平均质量直径(MWD),提高幅度分别为18.0%、12.2%和50.4%.免耕、深松覆盖和两茬耕作处理均可提高细菌、古菌和真菌的Shannon指数(H),细菌分别提高0.3%、0.3%和0.6%,古菌分别提高20.2%、40.5%和49.1%,真菌分别提高23.7%、19.5%和25.8%.土壤细菌和古菌的H指数与大团聚体含量(R_0.25)和MWD显著相关,而真菌的H指数与R_0.25和MWD相关性不显著.综上,采用免耕、深松结合小麦秸秆覆盖以及小麦-花生轮作等措施均可改善土壤团聚体状况,提高土壤微生物多样性指数.
     

QSAR study on the affinity of some arylpiperazines towards the 5-HT1A/alpha1-adrenergic receptor using the E-state index

QSAR models represent the relationship of biological activity with either physicochemical parameters or structural indices. QSAR study was performed on some arylpiperazines as 5-HT(1A)/alpha(1)-adrenergic receptor antagonists using E-state indices to identify the pharmacophoric requirements. It was found that some of the atoms played important roles to both activities and some played important role in selectivity of compound to the 5-HT(1A) antagonistic activity. The presence of COONHPr group at the ortho-position of the phenyl ring might be disadvantageous and Br at meta-position might be conducive to the activity. COOPr at the ortho-position might be disfavored the adrenergic alpha(1)-antagonistic activity, thus increase the selectivity.