检索结果-南通市图书馆

Quantitative structure-activity relationship and prediction of mixture toxicity of alkanols

在线全文

学校读者我要写书评

暂无评论

Chinese Science Bulletin 2006年第22期51卷 2717-2723页

作者： wang Bin YU Gang ZHANG Zulin HU Hongying wang liansheng Department of Environmental Science and Engineering POPs Re- search Centre Tsinghua University Beijing 100084 China State Key Laboratory of Pollution Control and Resource Reuse School of Environment Nanjing University Nanjing 210093 China

Alkanols，是麻醉混合物，被学习。到 Photobacteriumphosphoreum 的 15 alkanols 的尖锐毒性(15min-EC50 ) 有 hydrophobicity 的大跨度，被测量。alkanols 的单个毒性的量的结构活动关系(QSAR ) 分析被使用 octanol 水分配系数(Iog/Cow ) 进行。Thepolynomial 表示被使用而不是线性方程开发 QSAR 模型，并且有一个好预兆的潜力的一个 QSAR 模型被完成。而且， alkanols 的混合毒性被学习。为了预言，连接包含很恐水病的 alkanols 的混合物的毒性， octanol 水分配系数的调整被执行，就体积效果的影响而言。并且相等的 octanol 水分配系数被介绍。混合毒性的 QSAR 模型被使用相等的混合 octanol 水分配系数开发。Theresult 证明甚至一个线性模型能由使用相等的混合 octanol 水分配系数预言混合毒性很好。

关键词：烷醇 QSAR 混合毒性等效辛醇-水划分系数疏水性

QSAR study on the non-monotonic dose-response curve of PCBs in chicken embryo hepatocyte bioassay

在线全文

学校读者我要写书评

暂无评论

Science China Chemistry 2009年第5期52卷 662-669页

作者： YunSong Mu AiQian Zhang ChangAn Gao SuFen Peng liansheng wang State Key Laboratory of Pollution Control and Resource Reuse School of Environment Nanjing University Nanjing 210093 China

Endocrine disrupting chemicals (EDCs) in the natural environment exhibit a unique non-monotonic dose-response curve and it is impossible to select one simple index to characterize the bilogogical activity of these compounds. Quantitative structure-activity relationship (QSAR) study on non-monotonic dose-response curve has become a real challenge presently. In order to explore the possible mechanism for the non-monotonic dose-response curve of polychlorinated biphenyls congeners (PCBs) in chicken embryo hepatocyte bioassay, AM1 method of ChemOffice was adopted to calculate necessary structure descriptors for PCBs, while the interactions between PCBs and simulated AhR ligand binding domain (LBD) were analyzed by using FlexX in SYBYL7.0. Different binding modes for PCBs have been distinguished not only from aligned conformation but also from free binding energy. Some QSAR models were established separately for both low and high doses ranges, revealing that receptor binding may predominate in the interference of the physiological function of cytochrome P4501A-P4501A in the low doses range. But with the higher doses range, the EROD suppression might be related to acute toxicity owing to molecular polarity or distribution of charges and consequently damage structure and function of chicken embryo hepatocyte.

关键词： polychlorinated biphenyls congeners (PCBs) non-monotonic dose-response curve quantitative structure-activity relationship (QSAR)

QSAR study on estrogenic activity of structurally diverse compounds using generalized regression neural network

在线全文

学校读者我要写书评

暂无评论

Science China Chemistry 2008年第7期51卷 677-683页

作者： JI Li wang XiaoDong LUO Si QIN Liang YANG XvShu LIU ShuShen wang liansheng State Key Laboratory of Pollution Control and Resources Reuse School of EnvironmentNanjing UniversityNanjing 210093China Key Laboratory of Yangtze River Water Environment Ministry of EducationCollege of Environmental Science and EngineeringTongji UniversityShanghai 200092China

Computer-based quantitative structure-activity relationship (QSAR) model has been becoming a pow- erful tool in understanding the structural requirements for chemicals to bind the estrogen receptor (ER), designing drugs for human estrogen replacement therapy, and identifying potential estrogenic endo- crine disruptors. In this study, a simple yet powerful neural network technique, generalized regression neural network (GRNN) was used to develop a QSAR model based on 131 structurally diverse estro- gens (training set). Only nine descriptors calculated solely from the molecular structures of com- pounds selected by objective and subjective feature selections were used as inputs of the GRNN model. The predictive power of the built model was found to be comparable to that of the more traditional techniques but requiring significantly easy implementation and a shorter computation-time. The ob- tained result indicates that the proposed GRNN model is robust and satisfactory, and can provide a feasible and practical tool for the rapid screening of the estrogenic activity of organic compounds.

关键词： quantitative structure-activity relationship estrogen receptor endocrine disruptors generalized regression neural network

Holographic quantitative structure-activity relationship for prediction of the toxicity of polybrominated diphenyl ether congeners

在线全文

学校读者我要写书评

暂无评论

Science China Chemistry 2009年第12期52卷 2342-2350页

作者： XuShu Yang XiaoDong wang YiMing Zhang Si Luo Rong Li Cheng Sun liansheng wang State Key Laboratory of Pollution Control and Resources Reuse School of Environment Nanjing University Nanjing 210093 China School of Pharmacy Nanjing Medical University Nanjing 210029 China School of Basic Medical Sciences Nanjing Medical University Nanjing 210029 China

Polybrominated diphenyl ether congeners (PBDEs) might activate the AhR (aromatic hydrocarbon receptor) signal transduction, and thus might have an adverse effect on the health of humans and wildlife. Because of the limited experimental data, it is important and necessary to develop structure-based models for prediction of the toxicity of the compounds. In this study, a new molecular structure representation, molecular hologram, was employed to investigate the quantitative relationship between toxicity and molecular structures for 18 PBDEs. The model with the significant correlation and robustness (r 2 = 0.991, q 2 LOO = 0.917) was developed. To verify the robustness and prediction capacity of the derived model, 14 PBDEs were randomly selected from the database as the training set, while the rest were used as the test set. The results generated under the same modeling conditions as the optimal model are as follows: r 2 = 0.988, q 2 LOO = 0.598, r 2 pred = 0.955, and RMSE (root-mean-square of errors) = 0.155, suggesting the excellent ability of the derived model to predict the toxicity of PBDEs. Furthermore, the structural features and molecular mechanism related to the toxicity of PBDEs were explored using HQSAR color coding.

关键词： polybrominated diphenyl ether congeners (PBDEs) molecular hologram quantitative structure-activity relationship prediction of toxicity

Effects of Bivalirudin and Unfractionated Heparin on Liver and Renal Function in Chinese Patients with Coronary Artery Disease Undergoing Coronary Angiography with/without Percutaneous Coronary Intervention

在线全文

学校读者我要写书评

暂无评论

Journal of Clinical and Translational Hepatology 2021年第4期9卷 477-483页

作者： Qiaowei Jia Jia Hu Wenfeng Ji liansheng wang Enzhi Jia Department of Cardiovascular Medicine First Affiliated Hospital of Nanjing Medical UniversityNanjingJiangsuChina Department of Cardiovascular Medicine Liyang People’s HospitalLiyangJiangsuChina

Background and Aims:Unfractionated heparin(UFH)and bivalirudin are widely used as anticoagulants in cardiovascular medicine,including for thrombosis prevention during coronary angiography(CAG)and percutaneous coronary intervention(PCI).Little is known of the effects of UFH and bivalirudin on liver and kidney function in patients subjected to these *** study compared the effects of bivalirudin and UFH on liver/renal function in patients with coronary artery disease who underwent CAG,with or without ***:The study comprised 134 consecutive patients(40–89 years-old),who underwent CAG(or CAG and PCI);among them,66 and 68 patients were subject to,respectively,bivalirudin or *** following indicators of liver/renal function were measured before and after the procedures:plasma alanine aminotransferase(ALT),aspartate aminotransferase(AST),blood urea nitrogen,estimated glomerular filtration rate(eGFR),creatinine clearance,and serum *** were further stratified by severity of chronic kidney disease(CKD),based on original ***:Relative to baseline,in the bivalirudin group,ALT and AST were higher after CAG(p=0.005,0.025),while blood urea nitrogen and serum creatinine were lower(p=0.049,<0.001).In the UFH group,ALT,AST,eGFR,and creatinine clearance were lower after CAG(p≤0.001,all).Patients given bivalirudin with moderate or severe CKD,but not those with mild CKD,gained significant improvement in kidney ***:Relative to UFH,bivalirudin may better safeguard the renal function of patients with coronary artery disease who undergo CAG,especially patients with moderate-to-severe renal *** may cause less liver damage than bivalirudin.

关键词： Bivalirudin Unfractionated heparin Coronary artery disease Coro-nary angiography Percutaneous coronary intervention Liver function

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

孔径对爆破漏斗试验的影响研究

现代矿业 2024年第6期40卷 49-53页

作者：黄锦坤王连生佘炜杰南京宝地梅山产城发展有限公司矿业分公司江苏省南京市210041 江西理工大学资源与环境工程学院

爆破漏斗试验是确定合理爆破参数的重要手段,而炮孔直径会影响爆破漏斗试验结果。为研究孔径对爆破漏斗的试验结果影响,采用数值模拟软件ANSYS/LS-DYNA共建立6组不同孔径的爆破漏斗模型,通过计算获得最佳比例埋深随孔径变化的规律。研... 详细信息

爆破漏斗试验是确定合理爆破参数的重要手段,而炮孔直径会影响爆破漏斗试验结果。为研究孔径对爆破漏斗的试验结果影响,采用数值模拟软件ANSYS/LS-DYNA共建立6组不同孔径的爆破漏斗模型,通过计算获得最佳比例埋深随孔径变化的规律。研究结果表明,在有限的孔径区间内,爆破漏斗最佳比例埋深随着炮孔直径的增大而呈现幂函数式增长,且增长速率有逐渐增大的趋势,并通过拟合得到了二者的三次函数关系式。研究成果能为现场爆破漏斗试验和参数优化提供参考。

关键词：爆破漏斗数值模拟比例埋深 LS-DYNA

Quantitative structure-activity relationships of selected phenols with non-monotonic dose-response curves

在线全文

学校读者我要写书评

暂无评论

Chinese Science Bulletin 2009年第10期54卷 1786-1796页

作者： GAO ChangAn ZHANG AiQian LIN Yuan YIN DaQiang wang liansheng State Key Laboratory of Pollution Control and Resource Reuse School of the Environment Nanjing University Nanjing 210093 China State Key Laboratory of Pollution Control and Resource Reuse College of Environmental Science and Engineering Tongji University Shanghai 200092 China

Particular non-monotonic dose-response curves of many endocrine disrupting chemicals (EDCs) suggest the existence of diverse toxicity mechanisms at different dose levels. As a result, the biological activities of EDCs cannot be simply exhibited by unique EC50/LD50 values, and the quantitative structure-activity relationship (QSAR) analysis for non-monotonic dose-response relationship becomes an unknown field in the environmental science. In this paper, nine phenols with inverted U-shaped dose-response curves in lymphocyte proliferation test of Carassius auratus were selected. The binding interactions between the phenols and several typical EDCs-related receptors were then explored in a molecular simulation study. The estrogen receptor (ER), androgen receptor (AR), thyroid hormone receptor (TR), bacterial O2 sensing FixL protein (FixL), aryl hydrocarbon receptor (AhR), and the peroxisome proliferator-activated receptor (PPAR) were the target receptors in the study. Linear regression QSAR models for the low and high exposure levels of the compounds were developed separately. The results indicated that the lymphocyte proliferation in the low-dose range might involve ER–mediated process, while the proliferation inhibition in the high dose range was dominated by the acute toxicity of phenols due to receptor occupancy and cell damage.

关键词：定量构效关系剂量反应酚类物质过氧化物酶体增殖物激活受体非单调曲线雌激素受体甲状腺激素受体

Combining docking and comparative molecular similarity indices analysis (COMSIA) to predict estrogen activity and probe molecular mechanisms of estrogen activity for estrogen compounds

在线全文

学校读者我要写书评

暂无评论

Chinese Science Bulletin 2008年第23期53卷 3626-3633页

作者： YANG XuShu wang XiaoDong JI Li LI Rong SUN Cheng wang liansheng State Key Laboratory of Pollution Control and Resources Reuse School of Environment Nanjing University Nanjing 210093 China School of Pharmacy Nanjing Medical University Nanjing 210029 China

Estrogen compounds are suspected of disrupting endocrine functions by mimicking natural hormones, and such compounds may pose a serious threat to the health of humans and wildlife. Close attention has been paid to the prediction and molecular mechanisms of estrogen activity for estrogen compounds. In this article, estrogen receptor α subtype (ERα)–based comparative molecular similarity indices analysis (COMSIA) was performed on 44 estrogen compounds with structural diversity to find out the structural relationship with the activity and to predict the activity. The model with the significant correlation and the best predictive power (R2 = 0.965, Q2LOO = 0.599, R2pred = 0.825) was achieved. The COMSIA and docking results revealed the structural features for estrogen activity and key amino acid residues in binding pocket, and provided an insight into the interaction between the ligands and these amino acid residues.

关键词：雌性激素混合物受感器分子组成

尿酸与白蛋白比值对心力衰竭患者预后的临床价值研究

在线全文

学校读者我要写书评

暂无评论

重庆医学 2024年第13期53卷 1994-1999页

作者：赵胜彪刘军军王连生王齐明刘杨王微南京梅山医院心内科南京210039 南京梅山医院医学心理科南京210039 江苏省人民医院心内科南京210029 南京梅山医院神经内科南京210039

目的研究尿酸与白蛋白比值(UAR)对预测心力衰竭患者预后的临床价值。方法选取中国心力衰竭数据库中临床资料完整的1 893例心力衰竭患者作为研究对象进行回顾性队列研究分析。收集研究对象的一般临床资料、凝血常规、心肌肌钙蛋白I(cT... 详细信息

目的研究尿酸与白蛋白比值(UAR)对预测心力衰竭患者预后的临床价值。方法选取中国心力衰竭数据库中临床资料完整的1 893例心力衰竭患者作为研究对象进行回顾性队列研究分析。收集研究对象的一般临床资料、凝血常规、心肌肌钙蛋白I(cTnI)、心肌酶谱、肝功能、B型利钠肽(BNP)、尿酸(UA)、白蛋白(ALB)及超声心动图下左心室射血分数,计算UAR。根据受试者工作特征(ROC)曲线选取UAR最佳截断值为17.48,将患者分为低UAR组(UAR<17.48,n=1 525)和高UAR组(UAR≥17.48,n=368)。对两组临床资料进行比较,采用二元logistic回归分析评估UAR对心力衰竭患者全因死亡事件的影响。结果患者随访时间为90 d,随访期间共发生全因死亡37例(2.0%)。高UAR组男性比例、心功能Ⅳ级比例、心肌梗死比例、UA、D-二聚体、肌酸激酶(CK)、肌酸激酶同工酶(CK-MB)、乳酸脱氢酶(LDH)、ALT、谷氨酰转肽酶(GGT)、碱性磷酸酶(AKP)、BNP水平高于低UAR组,脉搏、收缩压、舒张压、心功能Ⅱ级和Ⅲ级比例、ALB水平低于低UAR组,差异均有统计学意义(P<0.05)。ROC曲线分析结果显示,UAR评估心力衰竭发生全因死亡的曲线下面积为0.715(95%CI:0.626~0.804,P<0.001),灵敏度56.8%,特异度81.4%;二元logistic回归分析结果显示,高UAR组全因死亡发生率是低UAR组1.09倍(OR=1.09,95%CI:1.02~1.20,P=0.017)。结论 UAR可作为心力衰竭发生全因死亡的独立预测因素,临床需加以重视。

关键词：心力衰竭数据库尿酸白蛋白预后