白鲜皮多糖纯化、结构表征以及抗过敏研究

从白鲜皮(Cortex Dictamni)中分离纯化获得的白鲜皮多糖(Cortex Dictamni polysaccharides,CDPS),并经DE-AE柱分离得到两个多糖组分CDPS-1和CDPS-2,对其进行结构表征,同时考察CDPS的抗过敏活性.采用高效凝胶过滤色谱(GFC)、离子色谱(IC)、红外光谱(I...     

灯盏花挥发性组分结构与保留时间关系研究

通过对有机化合物非氢原子进行分类、参数化染色、建立非氢原子之间的关系得到新的结构描述符.对灯盏花的64种挥发性有机化合物结构进行了参数化表征,运用多元线性回归(MLR)和偏最小二乘回归(PLS)方法构建了化合物结构与色谱保留时间的关系模型.通过“留一法”交互检验对模型的稳定性进行了评价,利用外部样本集对模型的预测能力进...     

鹿茸血肽疏水性分离及抗氧 化和ACE抑制作用的研究

实验采用DA201-C型大孔吸附树脂对Alcalase蛋白酶水解鹿茸血3 h的水解液进行吸附,采用25%、50%、75%、100%乙醇分级洗脱,收集各组分进行氨基酸组成分析,发现各洗脱组分具有不同疏水性值,同时测定各组分的血管紧张素转化酶(ACE)抑制活性和二苯代苦味肼基自由基(DPPH·)清除活性:75%乙醇洗脱组分的ACE抑制活性最高,为54.71%,且ACE抑制活性与组分疏水性值显著相关;100%乙醇洗脱组分的DPPH清除率最高.     

纳豆中抗氧化肽的分离纯化与活性研究

从发酵的纳豆中提取具有抗氧化活性的多肽,通过分子筛层析和反相高效液相色谱对纳豆上清液进行分离纯化,并采用电喷雾串联质谱进行结构鉴定.结果表明:纳豆发酵后的蛋白(多肽)混合物经Sephadex G-50凝胶色谱进行分离纯化后得到3个组分(F1、F2和F3),其中组分F3的抗氧化活性最强,总还原力达到(8.4±0.6)mm...     

Optimization of fermentation medium for Cordyceps militaris high producing strain

在单因素试验初步确定高产蛹虫草菌株发酵培养基的基础上,以蛹虫草菌丝体中腺苷含量为指标,进行11因素2水平Plackett - Burman试验设计试验,结合多元一次回归模型和F检验方法,筛选出发酵培养基中影响显著的组分酵母浸粉、蔗糖和维生素B1,采用旋转中心组合设计方法对这三个组分进行进一步优化,结合多元二次回归模型和响应面分析,获得高产蛹虫草菌株的最佳培养基(g/L):蔗糖18.85、蛋白胨10、酵母浸粉18.97、KH2 PO4 3、MgSO4 3、维生素B10.235、ZnCl2 0.011、(NH4)2SO4 10.验证试验结果表明蛹虫草腺苷得率较单因素优化获得的发酵培养基提高了26.91％.     

梨枣花果期耗水规律及其与茎直径变化的相关分析

设置4个水分处理,研究了4年生梨枣2010年及2011年花果期不同供水条件下土壤水分动态和耗水规律,分析了梨枣日耗水量与茎直径变化间的相关性,建立回归模型.结果表明:(1)2a内各处理梨枣耗水量随土壤供水量的增加而增大,其日耗水量最大值均出现在灌水后1周内;各处理果实膨大期日耗水强度大于开花坐果期.(2)2a内各处理茎直径日变化平均值(MTD)、茎直径日最大值(MXTD)均符合Logistic函数关系,MXTD与MTD在表征梨枣茎秆生长规律方面效果一致,各处理茎直径变化指标(MTD、MXTD)增长率因水分处理的不同而存在差异.(3)高水分(T1处理)条件下茎直径变化指标(MTD、MXTD、MDS(茎直径日最大收缩量)、DG(茎直径日生长量))在表征枣树耗水状况方面不敏感;在低水分(T4处理)条件下,日耗水量与茎直径日最大收缩量(MDS)相关系数较其他3个茎直径变化指标(MTD、MXTD、DG)高且达极显著水平,说明MDS能够更好的表征低水分处理的梨枣耗水规律.在此基础上建立耗水量与茎直径变化回归模型,为评价梨枣耗水状况提供依据.     

祁连山青海云杉林冠层持水能力

基于2008年祁连山大野口关滩流域青海云杉林冠截留观测数据和青海云杉林冠各组分持水能力实验室数据,采用直接测量和回归分析方法对青海云杉林冠层持水能力进行研究.结果表明:受不同因素影响,两种方法测得的青海云杉林冠层持水能力有一定差异.回归分析法主要受林内穿透雨观测方法的影响,所得林冠层最大持水能力为0.69 mm;直接测量法主要受样地内树高、胸径、植株密度、叶面积指数等影响,所得林冠层最大持水量为0.77mm.直接测量法得到的青海云杉林冠各组分单位面积最大持水量依次为树皮(0.31 mm)＞枝(0.28 mm)＞叶(0.08 mm).     

螺旋霉素3-O-酰基转移酶基因的删除和主要产生螺旋霉素组分Ⅰ菌株的获得

螺旋霉素(SP)为16元环大环内酯类抗生素,含有螺旋霉素Ⅰ、Ⅱ和Ⅲ个组分,其结构的差异为16元内酯环的C3上分别连接羟基(SPⅠ)、乙酰基(SPⅡ)和丙酰基(SPⅢ);SPⅡ和SPⅢ是在相同的3-O-酰基转移酶催化下SPⅠ进一步酰化的产物。SPⅠ、SPⅡ和SPⅢ在生物学活性方面无大差异。为简化螺旋霉素组分,便于今后对其结构进行进一步改造,根据碳霉素和麦迪霉素生物合成中的3-O-酰基转移酶序列,设计了简并性PCR引物,并采用SON-PCR(single oligonucleotide nested PCR)方法,从螺旋霉素产生菌S.spiramyceticus F21中进行特异性扩增,获得了螺旋霉素3-O-酰基转移酶基因(sspA)及其侧翼序列,共约4.3kb(其中的3457nt DNA序列已被Genbank收录,DQ642742)。采用DNA同源双交换技术对S.spiramyceticus F21中的sspA进行了删除。对螺旋霉素原株和sspA缺失变株进行发酵产物提取和HPLC分析表明:原株中SPⅠ、SPⅡ和SPⅢ的相对含量分别为7.8%、67%和25%,变株中则分别为72%、18%和9.6%;变株主要组分为SPⅠ。螺旋霉素sspA缺失变株的获得为螺旋霉素组分简化及其衍生物的结构改造奠定了基础。     

柠檬皮香气成分结构表征与色谱保留指数预测

通过有机化合物分子顶点及顶点原子之间的关系对柠檬皮香气成分中的67个化合物进行了结构表征,采用多元线性回归(MLR)和偏最小二乘回归(PLS)建立了化合物结构与色谱保留指数关系(QSRR)模型,模型稳定性及预测能力经内部及外部双重检验进行了评价。两模型的建模复相关系数(R)分别为0.951和0.938,留一法交互检验复相关系数(R_(CV))分别为0.925和0.900,外部预测的复相关系数(Rtest)分别为0.955和0.940。结果表明所采用的分子结构描述符具有较强的分子结构表达能力,两模型具有良好的估计能力、稳定性和外部预测能力。     

H-MEDV描述法对蒙椴树叶挥发性组分的气相色谱保留时间的预测

应用按氢分类的分子电距矢量(H-MEDV)对蒙椴树叶挥发油的45 种组分的气相色谱保留时间(tR)进行了定量结构-色谱保留关系(QSRR)的研究.通过多元线性回归得到的模型(M1)相关系数R为0.953.用逐步回归的方法建立6 变量模型(M2)和7 变量模型(M3),相关系数R分别为0.947 和0.950.再用留一法(Leave-one-out,LOO)交互检验对三模型进行评价,得到的相关系数RCV分别为0.889、0.914 和0.916.结果表明所建模型具有良好的稳定性和预测能力.     

Three-dimensional holograph vector of atomic interaction field (3D-HoVAIF): a novel rotation-translation invariant 3D structure descriptor and its applications to peptides.

Quantitative structure-activity relationship (QSAR) study, important in drug design, mainly involves two aspects, molecular structural characterization (MSC) and construction of a statistical model. MSC focuses on transforming molecular structural and property characteristics into a group of numerical codes, dedicated to minimizing information loss during this process. In this context, common atoms in organic compounds are classified according to their families in the periodic table, and hybridization states, and on the basis of these, three nonbonding interactions (i.e. electrostatic, van der Waals and hydrophobic) are calculated, ultimately resulting in a new rotation-translation invariant, 3D-MSC, as a three-dimensional holograph vector of atomic interaction field (3D-HoVAIF). By applying 3D-HoVAIF to QSAR studies on two classical peptides including 58 angiotensin-converting enzyme (ACE) inhibitors and 48 bitter-tasting dipeptides, we get two excellent genetic algorithm-partial least squares (GA-PLS) models, with statistics r(2), q(2), root mean square error (RMSEE), and root mean square error of cross-validation (RMSCV) of 0.857, 0.811, 0.376, and 0.432 for ACE inhibitors and 0.940, 0.892, 0.153 and 0.205 for bitter-tasting dipeptides, respectively. By equally dividing the two datasets into training and test sets by D-optimal, the 3D-HoVAIF approach undergoes rigorous statistical validation. Furthermore, the superior performance of 3D-HoVAIF is confirmed in comparison with two other peptide MSC approaches referring to z-scale and ISA-ECI. For 58 ACE inhibitors, the GA-PLS model yields two principal components, with the following statistics: r(2) = 0.893, q(2) = 0.824, RMSEE = 0.349, RMSCV = 0.425, q2(ext) = 0.739, r2(ext)= 0.784, r2(0.ext) = 0.781, rf2(0.ext) = 0.77, k = 0.962, k' = 1.019, and RMSEP = 0.460; for 48 bitter-tasting dipeptides, three principal components resulted, with the statistics as: r(2) = 0.950, q(2) = 0.893, RMSEE = 0.152, RMSCV = 0.222, q2(ext)= 0.875, r2(ext) = 0.919, r2(0.ext)= 0.919, rf2(0.ext)= 0.919, k = 1.018, k' = 0.974, and RMSEP = 0.198. In addition, the relationship of ACE-inhibiting activities with bitter-tasting thresholds has been investigated by applying the above-constructed models to predictions on 400 theoretically possible dipeptides. Through analysis, the ACE-inhibiting activities are found to be prominently related to bitter-tasting intensities. Thus, it is deemed to be difficult to find such dipeptides that simultaneously satisfy pharmacodynamic action (high ACE-inhibiting activities) and comfortable tastes, suggesting that active components of dipeptides that are served as functional food to lower blood pressure are not very ideal.     

Synthesis and QSAR studies of novel triazole compounds containing thioamide as potential antifungal agents

Eighteen novel triazole compounds containing thioamide were designed and synthesized. Their structures were confirmed by elemental analysis, (1)H NMR, IR, and MS. The title compounds exhibited certain antifungal activity. And the geometry structures of the title compounds were optimized by means of the density functional theory (DFT) method at B3LYP/6-31G( *) level. The quantitative structure-activity relationship (QSAR) of the title compounds was systematically investigated. A correlative equation between FA and DELH, V was well established by using the multiple linear regression (MLR).     

Isolation of chlorogenic acids and their derivatives from Stemona japonica by preparative HPLC and evaluation of their anti-AIV (H5N1) activity in vitro

Two chlorogenic acids and five chlorogenic acid derivatives were simultaneously separated and purified from Stemona japonica by preparative high-performance liquid chromatography. Five of the collected compounds were over 95% pure while the other two compounds were over 90% pure. Their structures were elucidated as 3-O-feruloylquinic acid (1), 4-O-feruloylquinic acid (2), methyl 3-O-feruloylquinate (3), methyl 5-O-caffeyolquinate (4), methyl 4-O-feruloylquinate (5), ethyl 3-O-feruloylquinate (6) and the new compound ethyl 4-O-feruloylquinate (7) by UV, NMR and ESI-MS. All compounds were obtained from Stemona species for the first time, however compounds 6 and 7 are believed to be artefacts from the ethanol extraction. The anti-AIV (H5N1) activities were evaluated by Neutral Red uptake assay. Compounds 3 and 4 exerted moderate inhibitory effect against AIV (H5N1) in vitro.     

鲍氏层孔菌子实体的化学成分研究

采用硅胶和Sephadex LH20柱层析方法,从鲍氏层孔菌子实体提取物中分离得到8个化合物。运用NMR和MS等波谱法分析和鉴定为7(8),22(23)-二烯-3-酮-麦角甾烷、4,6,8(14),22(23)-四烯-3-酮-麦角甾烷、麦角甾醇、过氧化麦角甾醇、三十烷酸对羟基苯乙酯、4-(3,4-二羟苯基)-3-丁烯-2-酮、hispolon、hispidin。     

东当归化学成分研究及定量分析

从当归属植物东当归的根的乙醇溶液中分离得到了4个化合物,通过理化特性和波谱分析分别鉴定为双(5-甲酰基糠基)醚(bis(5-formylfurfuryl)ether,1)、5-羟甲基糠醛(5-hydroxymethyl-2-furaldehyde,2)、豆甾醇(stigmasterol,3)、十七烷酸(heptadecanoic acid4,)。所有化合物均为首次从该植物中分离得到,其中1为首次从该属植物中分离得到。采用高效液相色谱法对东当归所含该属特征活性成分紫花前胡素进行了定量分析。     

三丫苦的化学成分研究

采用硅胶柱层析从三丫苦的乙酸乙酯萃取物中分离得到6种化合物,经波谱分析鉴定为4,7-二甲氧基呋喃喹啉生物碱(1)、顺式-3,4,5-三羟基-6-乙酰基-7-甲氧基-2,2-二甲基色烷(2)、3-羟基-4-乙氧基-5,7-二甲氧基-6-乙酰-2,2-二甲基色烷(3)、3,5-二羟基-4-乙氧基-6-乙酰基-7-甲氧基-2,2-二甲基色烷(4)、异吴茱萸酮酚(5)和异吴茱萸酮酚甲醚(6)。所有化合物均首次从该植物的根部分离得到。     

暖地大叶藓化学成分的研究

从真藓科大叶藓属植物暖地大叶藓Rhodobryum giganteum(schwaegr.)Par.的乙醇提取物中分离得到9个化合物,通过波谱分析鉴定其分别为麦角甾-7,22-双烯-3β,5α,6β-三醇(1),乌苏酸(2),琥珀酸(3),尿嘧啶(4),棕榈酸(5),槲皮素(6),碳二十九烷(7),β-谷甾醇(8),胡萝卜苷(9).化合物1～9均为首次从该植物中分离得到.     

蔓生卷柏的化学成分研究

采用Diaion HP-20、Toyopearl HW-40、Sephadex LH-20和硅胶等多种柱色谱对蔓生卷柏的化学成分进行分离纯化,结合现代波谱技术分离鉴定了5个化合物,分别为邻羟基苯丙酸(1)、邻羟基肉桂酸(2)、5-羟基香豆素(3)、阿曼托双黄酮(4)和(4E,6Z)-2,7-二甲基-8-羟基-辛二烯酸(5)。这些成分均为首次从该植物中分离得到。