检索结果-南通市图书馆

CoMFA Model of Anti-tumor Activity for Fluoroquinolon-3-yl s-Triazole Sulfide-ketone Derivatives and Implications for Molecular Design

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Structural Chemistry 2021年第6期40卷 703-710,683页

作者： feng Hui feng chang-jun School of Chemistry&Chemical Engineering Xuzhou University of TechnologyXuzhou 221018China

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 *** 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,*** 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%,*** 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 *** on the 3D contour maps,four novel FQTSDs with a higher anti-tumor activity were ***,the effectiveness of these novel FQTSDs is still needed to be verified by experimental results.

关键词： fluoroquinolon-3-yl s-triazole sulfide-ketone derivative anti-tumor activity 3D-QSAR comparative molecular field analysis molecular design

Study on the Biological Activity of 3-Aroyl-5-substituted Thiophene Derivatives Based on the CoMFA Method

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Structural Chemistry 2020年第11期39卷 1978-1984页

作者： feng Hui feng chang-jun CAO Jing-Pei Key Laboratory of Coal Processing and Efficient Utilization(Ministry of Education) Xuzhou 221116China School of Chemistry&Chemical Engineering Xuzhou University of TechnologyXuzhou 221018China

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.

关键词： 3-aroyl-5-substituted thiophene derivatives(ASTDs) A1AR density(Bmax) three-dimensional quantitative structure-activity relationship comparative molecular field analysis

3D-QSAR Models of Anti-tumor Activity for Histone Deacetylase Inhibitors Containing Dihydropyridin-2-one

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Structural Chemistry 2020年第5期39卷 855-860页

作者： feng Hui DU Xi-Hua CHEN Yan feng chang-jun School of Chemistry&Chemical Engineering Xuzhou University of TechnologyXuzhouJiangsu 221018China

A 3D-QSAR study was conducted to analyze the anti-tumor activity(pHs,s=1,6)of dihydropyridin-2-one containing histone deacetylase inhibitor(DHDACi)to histone deacetylase(HDACs,s=1,6)by the comparative molecular field analysis(CoMFA)*** predicting model was established based on the training set of 22 compounds,which was verified by the test set of 6 compounds containing template *** results showed that the contributions of steric and electrostatic fields to pH1 are 37.6%and 62.4%,and those to pH6 are 44.6%and 55.4%,*** coefficients of the cross-validation(Rcv2)and the non cross-validation(R2)are 0.574 and 0.947 for pH1,and 0.488 and 0.884 for pH6,*** models were then used to predict the activities of the compounds for the training and testing *** results indicated that the models had strong stability and good *** on the 3D contour maps,several new potential inhibitors with higher anti-tumor activity were ***,the effectiveness of these potential inhibitors is still needed to be verified by the experimental results.

关键词： dihydropyridin-2-one histone deacetylase inhibitor anti-tumor activity 3D-QSAR comparative molecular field analysis

CoMFA Study on Anti-proliferative Activity of Fluoroquinolone Amide Derivatives

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Structural Chemistry 2022年第3期41卷 241-247,I0014页

作者： ENG Hui CAO Jing-Pei feng chang-jun School of Chemical Engineering and Technology China University of Mining and TechnologyXuzhou 221116China Key Laboratory of Coal Processing and Efficient Utilization(Ministry of Education) Xuzhou 221116China School of Material&Chemical Engineering Xuzhou University of TechnologyXuzhou 221018China

The in vitro anti-proliferative activity(pICi,i=hp,ca,hl)of fluoroquinolone(rhodanineα,β-unsaturated ketone)amide compounds,referred to as“fluoroquinolone amide derivatives(FQADs)”towards Hep-3B,Capan-1 and HL60 cells,was studied by the 3D-QSAR method of comparative molecular field analysis(CoMFA).Based on the training set of 14 compounds,the prediction model was established,which was further verified by the test set of 5 compounds with template molecule *** is found that steric and electrostatic fields contribute 66.8%and 33.2%to pIChp,61.4%and 38.6%to pICca,and 61.5%and 38.5%to pIChl,*** Rcv 2(i.e,cross-validation coefficient)is 0.324,0.381,and 0.421 for pIChp,pICca,and pIChl,respectively,while the corresponding R2(i.e,non-cross-validation coefficient)all reach ***,the models were employed to estimate the activities of the training and test compounds,and the results show that the stability and predictability of developed models are very *** to the contour maps of steric and electronic fields,bulky groups linked to 2-,3-,4-positions of phenyl ring,and electropositive groups near the 4-position and electronegative groups far away may increase the anti-proliferative *** the information provided by the 3D contour maps,four new FQADs owing higher antiproliferative activity were designed,but their effectiveness should be further tested by experiments.

关键词： fluoroquinolone amide derivatives Hep-3B cell Capan-1cell HL60 cell anti-proliferative activity comparative molecular field analysis

CoMFA Model and Molecular Design of Anti-excitatory Activity for Benzodiazepinooxazole Derivatives against Mice

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Structural Chemistry 2021年第8期40卷 1075-1081,971页

作者： ZHU Li-Lan QIN Zheng-Long feng chang-jun Department of Physical Education Guangdong Industry PolytechnicGuangzhou 510300China College of Chemistry and Materials Science Jiangsu Normal UniversityXuzhou 211116China School of Chemistry&Chemical Engineering Xuzhou University of TechnologyXuzhou 221018China

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)*** 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 *** 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,*** 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 *** on the 3D contour maps,eight novel benzodiazepinooxazole derivatives with higher anti-excitatory activity were ***,the effectiveness of these novel benzodiazepinooxazole derivatives is still needed to be verified by the experimental results.

关键词： benzodiazepinooxazole derivative mice anti-excitatory activity 3D-QSAR comparative molecular field analysis

Spontaneous multivessel coronary artery spasm diagnosed with intravascular ultrasound imaging:A case report

在线全文

学校读者我要写书评

暂无评论

World Journal of Clinical Cases 2020年第16期8卷 3601-3607页

作者： Hao-Yu Wu Yi-Wei Cao feng-jun chang Lei Liang Department of Cardiology Shaanxi Provincial People's HospitalXi'an 710068Shaanxi ProvinceChina

BACKGROUND Coronary artery spasm is a major cause of myocardial *** coronary artery spasm has been known for a long time,its mechanism has not yet been *** clinicians,especially young clinicians pay less attention to coronary artery spasm,which may lead to some patients not being appropriately diagnosed and treated in *** report a patient with spontaneous multivessel coronary artery spasm for more than 30 years diagnosed with intravascular ultrasound(IVUS)*** SUMMARY A 66-year-old Chinese male patient had chest squeezing at rest for more than 30 *** had a history of cigarette smoking for more than 40 years and hypertension for 10 *** presenting at our institution,the patient had undergone coronary angiography 4 times and percutaneous transluminal coronary angioplasty procedures twice at other hospitals without a diagnosis of coronary artery ***,his chest symptoms *** multivessel coronary artery spasm occurred during IVUS without provocation testing,and the IVUS image was ***,the diagnosis of multifocal spontaneous coronary artery spasm was *** patient was placed on oral diltiazem,isosorbide mononitrate,and nicorandil to suppress coronary artery *** medications were given at the maximum dosages tolerated by the *** was discharged after 5 d without *** the six-month follow-up period,the patient was *** Coronary artery spasm is still prevalent in Eastern *** is essential for clinicians to be aware of coronary artery spasm,which may be hard to detect and can be lethal,in order to diagnose and treat patients appropriately.

关键词： Coronary artery spasm Multivessel coronary Spontaneous Intravascular ultrasound Case report

Growth Dynamics and Optimal Harvesting Stage of Two Forage Maize Varieties

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

Agricultural Sciences in China 2011年第2期10卷 220-227页

作者： FU feng-ling GUO chang-jun TANG Qi-ling LIU Jian LI Wan-chen Maize Research Institute Sichuan Agricultural UniversityYa＇an 625014P.R.China

SAUMZ 1 and SAUMZ 2 are two forage maize varieties reproduced by distant *** a randomized block experiment,their fresh forage yield and dry matter yield were investigated on the basis of growth period,leaf stage,and effective accumulated *** nutritional components were measured in a near infrared diffuse reflectance *** to the concept of forage grading index,a formula was constructed to calculate the total digestible *** investigated characters and indexes were adapted to suitable models of growth *** results showed that these two varieties have strong heterosis in fresh forage yield,dry matter yield,and total digestible *** growth dynamics were adapted to Logistic models described by general equation y=k/（1＋ae-bx）.The forage grading indexes of these two varieties were decreased linearly along with the increasing of their leaf *** stopping point of fast growing period of total digestible energy estimated on the basis of leaf stage was suggested to be used as optimal harvesting stage of forage *** optimal harvesting stage was estimated to be tasseling stage for SAUMZ 1 and 19.50-leaf stage for SAUMZ 2.

关键词： forage maize growth dynamics leaf stage optimal harvest stage total digestible energy

在线全文

学校读者我要写书评

暂无评论

原子连接性指数与对镧系元素理化性质的预测

无机化学学报 1999年第5期15卷 625-630页

作者：冯长君徐州教育学院化学系徐州221006

以原子为研究对象的原子连接性指数（ｍＡｔ）被定义为：ｍＡｔ＝ Σ（Ｅｉ × Ｅｊ × Ｅｋ ×…）－０．５，Ｅ为价电子的能级值。其中：０Ａｔ＝ Σ（Ｅｉ）－０．５，１Ａｔ＝ Σ（Ｅｉ × Ｅｊ）－０... 详细信息

以原子为研究对象的原子连接性指数（ｍＡｔ）被定义为：ｍＡｔ＝ Σ（Ｅｉ × Ｅｊ × Ｅｋ ×…）－０．５，Ｅ为价电子的能级值。其中：０Ａｔ＝ Σ（Ｅｉ）－０．５，１Ａｔ＝ Σ（Ｅｉ × Ｅｊ）－０．５。０Ａｔ、１Ａｔ对所有的原子具有优异的选择性，达到唯一性表征，并与镧系元素的１２种理化性质（Ｐ）显示高度相关性。用最小二乘法建立的１２个Ｐ与１Ａｔ的线性回归方程均在α＝０．０１显著水平下通过Ｆ检验。本方法计算简单，物理意义明确，预测结果令人满意。

关键词：原子连接性指数镧系元素性质价电子能级稀土

在线全文

学校读者我要写书评

暂无评论

价电子能级连接性指数及其应用

无机化学学报 1999年第3期15卷 363-370页

作者：冯长君徐州教育学院化学系

价电子能级连接性指数（ｆＥ）被定义为：ｆＥ＝Σ（ｍｉ·ｍｊ…）－０．５，ｍ为价电子能级值。其中０、１阶指数公式分别为：０Ｅ＝Σ（ｍｉ）－０．５、１Ｅ＝Σ（ｍｉ·ｍｊ）－０．５。０Ｅ、１Ｅ与化合物的总键能（ΔＥ）、晶格... 详细信息

价电子能级连接性指数（ｆＥ）被定义为：ｆＥ＝Σ（ｍｉ·ｍｊ…）－０．５，ｍ为价电子能级值。其中０、１阶指数公式分别为：０Ｅ＝Σ（ｍｉ）－０．５、１Ｅ＝Σ（ｍｉ·ｍｊ）－０．５。０Ｅ、１Ｅ与化合物的总键能（ΔＥ）、晶格能（Ｕ）、标准生成焓（ΔｆＨｍ）以及非金属氢化物的ｐＫａ呈现高度相关性。它们的线性回归方程为：ΔＥ＝－４８．００９５＋１４０２．９４６３１Ｅ，ｒ＝０．９４７４，Ｕ＝－３２８．０７７０＋１５４１．９３５１１Ｅ，ｒ＝０．９８０１，－ΔｆＨｍ＝－２６６．９２９９＋１３２４．６４６１１Ｅ，ｒ＝０．９５０９，ｐＫａ＝－２０．９７２３＋２８．１７５６１Ｅ，ｒ＝０．９８８８４，ｐＫａ＝－１４．６１０２－７．８３５０Ｅ＋４０．６４６１１Ｅ，Ｒ＝０．９９３３。ｍ、ｆＥ具有物理意义明确、计算方法简单等优点，而且预测结果令人满意。

关键词：价电子能级连接性指数键能晶格能标准生成焓