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用高效液相色谱研究头孢菌素类药物热学函数及其构效关系 总被引:1,自引:0,他引:1
本文实验表明反相高效液相色谱流动相组成与头孢菌素容量因子成线性关系,并测定了头孢菌素的过量热力函数△H,证明头孢菌素类药物的生物活性与ΔH存在定量构效关系,从而提出ΔH和ΔS分别是研究药物定量构效关系的药物生化过程的重要参数之一。 相似文献
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用高效液相色谱研究头孢菌素类药物热力学函数及其定量构效关系 总被引:2,自引:0,他引:2
本文实验表明反相高效液相色谱流动相组成与头孢菌素容量因子成线性关系,并测定了头孢菌素的过量热力学函数△(?)~·,证明头孢菌素类药物的生物活性与△(?)~·存在定量构效关系.从而提出△(?)~·和△(?)~·分别是研究药物定量构效关系和药物生化过程的重要参数之一. 相似文献
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为了改善定量构效关系研究中的相关性系数,更加精确地预测有关化合物的活性,我们引入化学势变化率作为量子化学反应性指数参与了QSAR计算。本文通过苯并二氮杂齛类化合物催眠性能的定量构效关系研究,发现引入了化学势变化率作为量子化学反应性指数后,QSAR相关性有所提高,大多数化合物的计算值与实验数据的误差减少。研究结果表明,在进行QSAR计算时,引入化学势变化率有助于提高苯并二氮杂齛类化合物催眠活性的预测能力。本研究基于这样一个假设:生物体内药物分子的化学势变化也将按比例地反映在生理反应或生物活性的变化中。为此,我们通过苯并二氮杂齛类化合物的定量构效关系研究进行了初步验证。 相似文献
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羧酸类化合物的结构和萃取性能的相关性 总被引:5,自引:0,他引:5
应用量子化学参数研究羧酸类化合物的结构与其萃取性能的相关性,并将二维结构参数应用到三维构效关系研究中,从而有效地改善了CoMFA法的结果,用pKa值来表征羧酸类化合物的萃取性能. 相似文献
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青霉素,头孢菌素分子结构与抗菌活性的关系 总被引:1,自引:0,他引:1
青霉素、头孢菌素分子结构与抗菌活性的关系张士国李红(滨州师专化学系滨州256604)张向东(辽宁大学化学系沈阳110036)杨频(山西大学分子所太原030006)关键词β-内酰胺抗生素构效关系分子力学量子化学计算以前对β-内酰胺抗生素的构效关系已做了... 相似文献
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考虑药物配基与蛋白质受体的3类非键作用模式,利用蒙特卡罗随机采样技术得到了一种分子结构性质表达方法:分子表面随机采样分析(RaSMS).同时,定义了蛋白质原子探针、虚拟受体可及表面、表面随机采样目标面积逼近法等多个相关概念,在理论和算法上对该法进行了可行性分析.在此基础上,对31个标准甾体化合物进行了定量构效关系(QS... 相似文献
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5,7,8位取代的喹诺酮类化合物定量构效关系的量子化学研究 总被引:2,自引:0,他引:2
5,7,8位取代的喹诺酮类化合物定量构效关系的量子化学研究俞庆森,朱龙观,林瑞森,蔡国强(浙江大学化学系杭州310027)关键词:氟喹喏酮类,定量构效关系,CNDO/2氟喹诺酮类是一类重要的抗感染化疗药物 ̄[1],近十年对其研究进展神速 ̄[2],结构... 相似文献
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首先利用半经验AM I量子化学方法计算了54个2-氨基-6-苯磺酰基苄腈及其类似物的物理化学、电子结构、指示变量等共28个参数,然后使用偏最小二乘,穷举回归和混沌遗传乘法训练的人工神经网络方法建立了这些参数和其抑制H IV-1逆转录酶活性之间的定量构效关系模型,为设计、合成更高生物活性的该类化合物提供了理论参考。 相似文献
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Electronic structure and spectroscopic properties of 6‐aminophenanthridine and its derivatives: Insights from density functional theory 下载免费PDF全文
Hakkim Vovusha Debapriya Banerjee Nassima Oumata Biplab Sanyal Suparna Sanyal 《International journal of quantum chemistry》2015,115(13):846-852
6‐Aminophenanthridine (6AP) and its derivatives show important biological activities as antiprion compounds and inhibitors of the protein folding activity of the ribosome. Both of these activities depend on the RNA binding property of these compounds, which has been recently characterized by fluorescence spectroscopy. Hence, fundamental insights into the photophysical properties of 6AP compounds are highly important to understand their biological activities. In this work, we have calculated electronic structures and optical properties of 6AP and its three derivatives 6AP8CF3, 6AP8Cl, and 6APi by density functional theory (DFT) and time‐dependent density functional theory (TDDFT). Our calculated spectra show a good agreement with the experimental absorption and fluorescence spectra, and thus, provide deep insights into the optical properties of the compounds. Furthermore, comparing the results obtained with four different hybrid functionals, we demonstrate that the accuracy of the functionals varies in the order B3LYP > PBE0 > M062X > M06HF. © 2015 Wiley Periodicals, Inc. 相似文献
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A. V. Zadorozhny A. V. Turov V. A. Kovtunenko 《Chemistry of Heterocyclic Compounds》2010,46(8):991-997
2-Arylmethyl- and 2-arylmethyl-3-methyl-substituted 3,4-dihydrothieno[3,4-d]pyrimidin-4-ones were synthesized starting from
2-cyanomethylbenzoic acid and methyl 3-amino-4-thiophenecarbonate, obtained in situ from its hydrochloride by a new method
which gives an increased yield of the desired products. The physicochemical properties and the biological potential of the
compounds synthesized have been compared with analogous substituted 2,3-dimethylthieno[2,3-d][pyrimidinones, thieno[3,2-d]pyrimidinones,
and their benzene isosteres. The differences associated with the position of the sulfur atom, are most clearly reflected in
the electronic spectra. On the basis of calculated data, the transition from derivatives of 4-oxo-3,4-benzopyrimidines to
their analogous thieno isosteres leads to changes in the profiles of their biological activities. 相似文献
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Saraa Abu-Melha Sobhi M. Gomha Amr S. Abouzied Mastoura M. Edrees Ahmed S. Abo Dena Zeinab A. Muhammad 《Molecules (Basel, Switzerland)》2021,26(14)
Pyridazine and thiazole derivatives have various biological activities such as antimicrobial, analgesic, anticancer, anticonvulsant, antitubercular and other anticipated biological properties. Chitosan can be used as heterogeneous phase transfer basic biocatalyst in heterocyclic syntheses. Novel 1-thiazolyl-pyridazinedione derivatives were prepared via multicomponent synthesis under microwave irradiation as ecofriendly energy source and using the eco-friendly naturally occurring chitosan basic catalyst with high/efficient yields and short reaction time. All the prepared compounds were fully characterized by spectroscopic methods, and their in vitro biological activities were investigated. The obtained results were compared with those of standard antibacterial/antifungal agents. DFT calculations and molecular docking studies were used to investigate the electronic properties and molecular interactions with specific microbial receptors. 相似文献
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用邻氨基噻吩腈与不同结构的二羰基化合物反应,合成了新的多取代噻吩并吡啶类衍生物4-氨基-5-取代羰基噻吩并[2,3-b]吡啶-6-酮。用元素分析、红外光谱、核磁共振氢谱和质谱等测试技术对所合成化合物的结构进行了表征。初步生物活性测试表明,该类化合物有较好的杀菌活性和一定的除草活性。 相似文献
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Ranit Lahmy Dr. Harald Hübner Maximilian F. Schmidt Dr. Daniel Lachmann Prof. Dr. Peter Gmeiner Prof. Dr. Burkhard König 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(63):e202201515
Photoswitchable ligands as biological tools provide an opportunity to explore the kinetics and dynamics of the clinically relevant μ-opioid receptor. These ligands can potentially activate or deactivate the receptor when desired by using light. Spatial and temporal control of biological activity allows for application in a diverse range of biological investigations. Photoswitchable ligands have been developed in this work, modelled on the known agonist fentanyl, with the aim of expanding the current “toolbox” of fentanyl photoswitchable ligands. In doing so, ligands have been developed that change geometry (isomerize) upon exposure to light, with varying photophysical and biochemical properties. This variation in properties could be valuable in further studying the functional significance of the μ-opioid receptor. 相似文献
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Xing ZHENG Jian Guo CAO Duan Fang LIAO Bing Yang ZHU Hui Ting LIU 《中国化学快报》2006,17(11):1439-1442
Ten gem-difluoromethylenated chrysin derivatives were prepared and their anticancer activities in vitro were evaluated by the standard MTT method. The results of biological test showed that some of gem-difluoromethylenated chrysin derivatives had higher anticancer activity than chrysin. 相似文献
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LIU Xiu-jie WANG Song-qing ZHANG jing ZHANG Feng-xia LI Gui-zhu WANG Bao-jie SHAO Ying-lu ZHANG Li-guang FANG Lin CHENG Mao-sheng 《高等学校化学研究》2006,22(3):356-359
Introduction Themeritsofantiplatelettherapyforthepreven tionofthrombosisincardiovasculardiseaseareevi dent.Meta analysisresultshaveshownthatsecondary preventionbyantiplateletaggregationagentscanreduce theriskofnonfatalmyocardialinfarction(MI)and strokeby2… 相似文献
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Thiazolidinone is a biologically important five‐membered heterocyclic ring having almost all types of biological activities. This review covers various types of thiazolidinones, such as 2‐thiazolidinones, 4‐thiazolidinones, 5‐thiazolidinones, 2‐thioxo‐4‐thiazolidinones, and thiazolidiene‐2,4‐dione. The literature related to the physical properties, chemical reactions, and synthesis for these derivatives has been included. Recent advances in the biological activities reported for 4‐thiazolidinone derivatives, such as peroxisome proliferator‐activated receptor γ binders, follicle‐stimulating hormone agonists, cystic fibrosis transmembrane conductance regulator inhibitors, and antioxidants, have been covered in this review. Thus, this study may help in further optimizing these thiazolidinone derivatives as more effective drug agents. 相似文献