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国家自然科学基金(21075138)

作品数:111 被引量:419H指数:13
相关作者:冯长君谢华林聂西度符靓李鸣建更多>>
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发文基金:国家自然科学基金国家重点实验室开放基金湖南省重点学科建设项目更多>>
相关领域:理学化学工程医药卫生轻工技术与工程更多>>

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111 条 记 录,以下是 1-10
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GC-MS联用技术结合化学计量学方法分析厚朴叶挥发油成分被引量:4
2012年
利用水蒸气蒸馏法提取湖南产厚朴叶的挥发油成分,采用GC-MS联用技术结合化学计量学方法(直观推导式演进特征投影法和选择性离子法)进行分析,同时结合程序升温保留指数辅助定性。结果共鉴定出54种化合物,占挥发油总量的84.95%。主要化学成分为α-、β-和γ-桉油醇,含量分别为13.10%、28.21%和14.67%。此外,含量较高的化合物还有α-蒎烯(2.96%)、芳樟醇(1.71%)、丹皮酚(1.88%)、石竹烯(2.04%)、佛术烯(3.60%)、α-瑟林烯(3.84%)和[1AR-(1Aα,4α,4Aβ,7Bα)]-1A,2,3,4,4A,5,6,7B-八氢化-1,1,4,7-四甲基-1H-环丙烯并[E]奥(1.34%)。研究表明,将化学计量学方法用于中药挥发油成分的分析可提高定性分析的准确性。所得结果可为厚朴药植物资源的开发利用提供依据。
蒋军辉徐小娜杨慧仙陈云生谭琰
关键词:厚朴叶挥发油GC-MS直观推导式演进特征投影法
CoMFA Model and Molecular Design of Anti-excitatory Activity for Benzodiazepinooxazole Derivatives against Mice被引量:3
2021年
A 3D-QSAR study was conducted to analyze the anti-excitatory activity(p E)of benzodiazepinooxazole derivatives to mice by the comparative molecular field analysis(CoMFA)method.Among the 54 active molecules,a training set of 46 compounds was randomly selected to construct the CoMFA model;the remaining compounds,together with template molecule(No.54)and two newly designed molecules constitute a test set of 17 compounds to validate the model.The obtained cross-validation coefficient(R_(cv)^(2)),the non-cross validation coefficient(R^(2)),and the test value F of the CoMFA model for training set are 0.516,0.899,and 57.57,respectively.The model was used to predict the activities of all compounds in the training and testing sets,and the results indicated that the model had good correlation,strong stability and good predictability.Based on the 3D contour maps,eight novel benzodiazepinooxazole derivatives with higher anti-excitatory activity were designed.However,the effectiveness of these novel benzodiazepinooxazole derivatives is still needed to be verified by the experimental results.
ZHU Li-LanQIN Zheng-LongFENG Chang-Jun
关键词:MICE
电感耦合等离子体质谱法测定食品添加剂纯碱中的杂质元素被引量:3
2012年
建立了用带八极杆碰撞/反应池的电感耦合等离子体质谱仪(ORS-ICP-MS)测定食品添加剂食用纯碱中Mg,Al,K,Ca,V,Cr,Mn,Fe,Ni,Cu,Zn,As,Se,Mo,Cd,Ba,Hg,Pb等18种微量元素的方法。采用八极杆碰撞/反应池技术,有效地消除了多原子离子对待测元素的干扰,确定了试验的最佳测定条件。结果表明,各元素的检出限在0.002~0.209μg/g之间,加标回收率在91.0%~108.4%之间,相对标准偏差(RSD)小于2.77%。
符靓唐有根
关键词:电感耦合等离子体质谱法食品添加剂纯碱
CoMFA Model of Anti-tumor Activity for Fluoroquinolon-3-yl s-Triazole Sulfide-ketone Derivatives and Implications for Molecular Design被引量:5
2021年
Comparative molecular field analysis(CoMFA)techniques were used to perform three-dimensional quantitative structure-activity relationship(3D-QSAR)studies on the anti-tumor activity(pIH and pIC)of 28 fluoroquinolon-3-yl s-triazole sulfide-ketone derivatives(FQTSDs)against two cancer cell lines,including human hepatoma Hep-3B cells and human pancreatic cancer Capan-1 cells.23 compounds were randomly selected as the training set to establish the prediction models,which were verified by the test set of 6 compounds containing template molecule.The obtained cross-validation(Rcv2)and non-cross-validation correlation coefficients(R2)of the CoMFA models were 0.477 and 0.850 for pIH,and 0.421 and 0.836 for pIC,respectively.The contributions of steric and electrostatic fields to pIH were determined to be 48.1%and 51.9%,and those to pIC were 49.4%and 50.6%,respectively.The CoMFA models were then used to predict the activities of the compounds in the training and testing sets,and the models had a strong stability and good predictability.Based on the 3D contour maps,four novel FQTSDs with a higher anti-tumor activity were designed.However,the effectiveness of these novel FQTSDs is still needed to be verified by experimental results.
FENG HuiFENG Chang-Jun
关键词:3D-QSAR
多氯联苯生物降解速率常数的QSAR模型被引量:3
2022年
基于Kier的价连接性指数(^(m)X_(t)^(v))表征66个多氯联苯的分子结构,并与其生物降解速率常数(lnK)关联。通过最佳变量子集回归方法建立上述化合物lnK的二参数(^(3)X_(p)^(v)、^(5)X_(p)^(v))的QSAR模型。其传统相关系数(R^(2))和交叉验证相关系数(R_(cv)^(2))依次为0.803和0.784。通过R^(2)、R_(cv)^(2)和V_(IF)等检验,该模型具有令人满意的相关性、稳健性和预测能力。结果显示影响多氯联苯生物降解速率常数(lnK)的主要因素是分子内所含氯原子的数目(d)及其所处位置。将^(3)X_(p)^(v)、^(5)X_(p)^(v)作为人工神经网络的输入层结点,采用2∶12∶1的网络结构,利用BP算法获得了一个令人满意的lnK模型,其R^(2)和标准偏差S_(D)分别为0.982和0.227,表明lnK与^(3)X_(p)^(v)、^(5)X_(p)^(v)呈现优异的非线性关系。
杨杰元杨雪颖杨沛艳冯惠冯长君
关键词:多氯联苯价连接性指数人工神经网络定量构效关系
Study on the Biological Activity of 3-Aroyl-5-substituted Thiophene Derivatives Based on the CoMFA Method被引量:4
2020年
A three-dimensional quantitative structure-activity relationship(3 D-QSAR) study was conducted to analyze the A1 AR density(Bmax) of 56 3-aroyl-5-substituted thiophene derivatives(ASTDs) in human A1 Chinese hamster ovary(hA1 CHO) membranes by the comparative molecular field analysis(CoMFA) method. A training set of 45 compounds was used to establish the predictive model, which was verified by the test set of 17 compounds containing template molecule and 5 newly designed molecules. The cross-validation(R2 cv) and non-cross-validation(R2) coefficients of the training set were 0.655 and 0.959, respectively. The model was used to predict the activities of the compounds of the training and test sets, and the results indicated that the models had strong stability and good prediction ability. According to model analysis, the contribution of steric and electrostatic fields was 51.4% and 48.6%, respectively. Based on the 3 D contour maps, five excellent ASTDs agonists were designed, which need to be further verified by biomedical experiments.
FENG HuiFENG Chang-JunCAO Jing-Pei
QSAR Studies on the Inhibitory Activityof Levofloxacin-thiadiazole HDACi Conjugates to Histone Deacetylases被引量:23
2018年
A molecular electronegativity distance vector(M)based on 13 atomic types has been used to describe the structures of 19 conjugates(LHCc)of levofloxacin-thiadiazole HDAC inhibitor(HDACi)and related inhibitory activities(pH,i=1,2,6)of LHCc against histone deacetylases(HDACs,such as HDAC1,HDAC2 and HDAC6).The quantitative structure-activity relationships(QSAR)were established by using leaps-and-bounds regression analysis for the inhibitory activities(pH)of 19 above compounds to HDAC1,HDAC2 and HDAC6 along with M.The correlation coefficients(R~2)and the leave-one-out(LOO)cross validation Rfor the pH,pHand pHmodels were 0.976 and 0.949;0.985 and 0.977;0.976 and 0.932,respectively.The QSAR models had favorable correlations,as well as robustness and good prediction capability by R~2,F,R~2,A,Fand Vtests.Validated by using 3876 training sets,the models have good external prediction ability.The results indicate that the molecular structural units:–CH–(g=1,2),–NH,–OH,=O,–O–and–S–are the main factors which can affect the inhibitory activity of pH,pHas well as pHbioactivities of these compounds directly.Accordingly,the main interactions between HDACs inhibitor and HDACs are hydrophobic interaction,hydrogen bond,and coordination with Znto form compounds,which is consistent with the results in reports.
王超冯长君
Linear QSAR Regression Models for the Prediction of Bioconcentration Factors of Chloroanilines in Fish by Density Functional Theory被引量:16
2014年
Density functional theory(DFT)-B3LYP level with the 6-311G**(d,p) basis set was used to calculate a set of molecular quantum chemical descriptors of 12 chloroanilines. Quantitative structure-activity relationship(QSAR) models of the bioconcentration factors(BCF) of the anilines in fish were established using some of the following calculated descriptors: EHOMO, ENHOMO, ELUMO, ENLUMO, ΔE1(= ELUMO- EHOMO), ΔE2(= ENLUMO- ENHOMO), dipole moment(μ), molecular volume(V), vibrational energy of 0 K(Ev), thermodynamic energy(E), heat capacity(Cv), entropy(Sm) and the charge of benzene ring(Qph). Using the variable selection and leaps-and-bounds regression, the quantum chemical descriptors derived directly from the molecular structures were employed to develop a linear QSAR model between the bioconcentration factors(BCF) and two descriptors(Sm, ENHOMO) of 12 chloroanilines. Statistically, the most significant one is a two-parameter linear equation with the correlation coefficient(R^2) of 0.981 and cross-validated correlation coefficient(Rcv^2) of 0.967. The established QSAR model has good stability and predictability based on the results from Rcv2 of leave-one-out cross-validation, AIC, FIT and tα/2. The quantum chemical analyses were performed from two aspects of frontier molecular orbital and entropy. The results show that two structural describers are crucial to the bioconcentration activity of chloroanilines.
冯长君杨伟华
关键词:CHLOROANILINES
3-取代硫基-5-(2-羟基苯基)-4H-1,2,4-三唑类化合物抑菌活性的定量构效关系和结构修饰的理论研究被引量:34
2012年
用DFT-B3LYP方法,在基组6-31G水平,对24种3-取代硫基-5-(2-羟基苯基)-4H-1,2,4-三唑类化合物分子进行几何优化,并计算了EHOMO,ELUMO,ENHOMO,ENLUMO,QC1~QC8,QN1~QN3,QO,QS和ΔE1,ΔE2,ΣQ等量子化学描述符(qc).通过最佳变量子集回归建立13种上述化合物对大肠杆菌、白色念珠菌、金黄色葡萄球菌等抑菌活性(AJ:Ae,Am和As)的QSAR模型.对于大肠杆菌的Ae模型的相关系数(R2)和逐一剔除法交叉验证系数Rcv2依次为0.930和0.871,相应白色念珠菌Am模型为0.926和0.869,As模型为0.781和0.572.通过Radj2,F,Rcv2,VIF,AIC,FIT等检验,上述模型具有令人满意的稳健性和预测能力.结果显示ΔE1和ΣQ直接影响这些化合物的生物活性:ΣQ增大,其抑菌活性增强;ΔE1越高,AJ下降.据此提出三唑类化合物分子可能的抑菌机理.由此发现,在三唑类化合物分子的R中合适部位选用吸电子能力较强的取代基团进行结构修饰,有利于提高被修饰后分子的抑菌活性.根据对R进行结构修饰(共提出11种化合物),得出4种抑菌活性均超出100%的三唑类化合物(质量分数为0.01%),希望将来得到生物实验的证实.
冯长君
关键词:抑菌活性抑菌机理
培氟沙星均三唑硫醚衍生物抗肝癌活性的CoMFA模型与分子设计
2020年
基于比较分子力场分析(CoMFA)方法建立24种培氟沙星均三唑硫醚衍生物抗肝癌活性(pM)的三维定量构效关系(3D-QSAR)。训练集中20个化合物用于建立预测模型,测试集10个化合物(含模板分子及新设计的5个分子)作为模型验证。所建立的3D-QSAR模型的交叉验证系数(Rcv^2)、非交叉验证系数(R^2)分别为0.705、0.940,说明模型具有较强的稳定性和良好的预测能力。该模型中立体场、静电场贡献率依次为74.8%、25.2%,表明影响抗肝癌活性(pM)的主要因素是取代基的疏水性和空间契合,其次是库仑力、氢键及配位。基于三维等势图,设计了5个具有较高抗肝癌活性的分子,有待医学实验验证。
唐自强唐自强刘长宁
关键词:抗肝癌活性分子设计
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