The ground state hydrogen conformations and vibrational analysis of 3-deazauracil(3DAU)and 6-azauracil(6AU)tautomers(4-enol and 2,4-diol forms)have been calculated using ab initio Hartree-Fock(HF)and density functiona...The ground state hydrogen conformations and vibrational analysis of 3-deazauracil(3DAU)and 6-azauracil(6AU)tautomers(4-enol and 2,4-diol forms)have been calculated using ab initio Hartree-Fock(HF)and density functional theory(B3LYP)methods with 6-311++G(d,p)basis set level.The calculations have shown that the most probably preferential tautomer of 3DAU and 6AU are the 4-enol form,which gives best fit to the corresponding experimental data.The ground state conformer of the 2,4-diol form has two O—H bonds which are oriented externally and internally(to the N—H bond).The vibrational analyses of the ground state conformer of each tautomeric form of 3DAU and 6AU were done and their optimized geometry parameters(bond lengths and bond angles)were given.Furthermore,from the correlations values it was concluded that the B3LYP method is superior to the HF method for both the vibrational frequencies and the geometric parameters.展开更多
In search for new antioxidant agents derived from 6-azauracil, the spiro-5-(flurin-9’-yl)-6-azauracil 3 and their N,N-disubstituted-6-azauracils 4 - 17 have been synthesized using various methods and reaction conditi...In search for new antioxidant agents derived from 6-azauracil, the spiro-5-(flurin-9’-yl)-6-azauracil 3 and their N,N-disubstituted-6-azauracils 4 - 17 have been synthesized using various methods and reaction conditions. Structure of the new synthesized compounds was deduced from elemental analysis and spectral measurements, for example IR, 1H/13C NMR and mass spectroscopy. The antioxidant evaluation of the new targets showed that the activity increases in the order of 8 > 10 > 6 > 7 > 9 in comparison with 2,2-Diphenyl-1-picrylhydrazyl (DPPH) and ascorbic acid as standards.展开更多
目的探讨肠道屏障功能、IL-6、血沉(erythrocyte sedimentation rate,ESR)指标在克罗恩病合并贫血患者中的变化及应用价值。方法选取2022年6月至2023年4月至南京市第二医院就诊的克罗恩病患者155例。根据血红蛋白检测结果将患者分为贫血...目的探讨肠道屏障功能、IL-6、血沉(erythrocyte sedimentation rate,ESR)指标在克罗恩病合并贫血患者中的变化及应用价值。方法选取2022年6月至2023年4月至南京市第二医院就诊的克罗恩病患者155例。根据血红蛋白检测结果将患者分为贫血组(55例)及非贫血组(100例),对两组间DAO、D-LA、BT、IL-6及ESR水平进行比较,并进行相关统计学分析。结果与非贫血组相比,贫血组患者D-LA水平明显降低,IL-6及ESR水平显著升高,差异有统计学意义(P<0.05),两组间DAO、BT水平差异无统计学意义(P>0.05);在贫血组中,血清D-LA水平与BT水平呈正相关、与IL-6呈负相关;二元Logistic回归分析结果显示,ESR水平是克罗恩病患者贫血的独立影响因素(OR=1.963,P<0.05);D-LA、IL-6及ESR判断克罗恩病合并贫血的ROC曲线下面积(area under the curve,AUC)分别为0.322、0.714、0.737(P均<0.05),DAO及BT的AUC差异无统计学意义。结论克罗恩病合并贫血患者肠道屏障功能、IL-6及ESR水平发生明显变化,做好其分析对克罗恩病患者的贫血发生机制研究以及临床诊疗具有积极意义。展开更多
基金supported by Research Fund of the Erzincan University(Project no:FEN-A-150615-0149)
文摘The ground state hydrogen conformations and vibrational analysis of 3-deazauracil(3DAU)and 6-azauracil(6AU)tautomers(4-enol and 2,4-diol forms)have been calculated using ab initio Hartree-Fock(HF)and density functional theory(B3LYP)methods with 6-311++G(d,p)basis set level.The calculations have shown that the most probably preferential tautomer of 3DAU and 6AU are the 4-enol form,which gives best fit to the corresponding experimental data.The ground state conformer of the 2,4-diol form has two O—H bonds which are oriented externally and internally(to the N—H bond).The vibrational analyses of the ground state conformer of each tautomeric form of 3DAU and 6AU were done and their optimized geometry parameters(bond lengths and bond angles)were given.Furthermore,from the correlations values it was concluded that the B3LYP method is superior to the HF method for both the vibrational frequencies and the geometric parameters.
文摘In search for new antioxidant agents derived from 6-azauracil, the spiro-5-(flurin-9’-yl)-6-azauracil 3 and their N,N-disubstituted-6-azauracils 4 - 17 have been synthesized using various methods and reaction conditions. Structure of the new synthesized compounds was deduced from elemental analysis and spectral measurements, for example IR, 1H/13C NMR and mass spectroscopy. The antioxidant evaluation of the new targets showed that the activity increases in the order of 8 > 10 > 6 > 7 > 9 in comparison with 2,2-Diphenyl-1-picrylhydrazyl (DPPH) and ascorbic acid as standards.
文摘目的探讨肠道屏障功能、IL-6、血沉(erythrocyte sedimentation rate,ESR)指标在克罗恩病合并贫血患者中的变化及应用价值。方法选取2022年6月至2023年4月至南京市第二医院就诊的克罗恩病患者155例。根据血红蛋白检测结果将患者分为贫血组(55例)及非贫血组(100例),对两组间DAO、D-LA、BT、IL-6及ESR水平进行比较,并进行相关统计学分析。结果与非贫血组相比,贫血组患者D-LA水平明显降低,IL-6及ESR水平显著升高,差异有统计学意义(P<0.05),两组间DAO、BT水平差异无统计学意义(P>0.05);在贫血组中,血清D-LA水平与BT水平呈正相关、与IL-6呈负相关;二元Logistic回归分析结果显示,ESR水平是克罗恩病患者贫血的独立影响因素(OR=1.963,P<0.05);D-LA、IL-6及ESR判断克罗恩病合并贫血的ROC曲线下面积(area under the curve,AUC)分别为0.322、0.714、0.737(P均<0.05),DAO及BT的AUC差异无统计学意义。结论克罗恩病合并贫血患者肠道屏障功能、IL-6及ESR水平发生明显变化,做好其分析对克罗恩病患者的贫血发生机制研究以及临床诊疗具有积极意义。
