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Study of the binding mode of Quaternary Ammonium Cationic Surfactant to Firefly Luciferase and the Prediction of Binary Mixture Toxicity

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Chinese Journal of Structural Chemistry 2020年第6期39卷 1167-1177页

作者： MO Ling-Yun MA Wen KONG Song QIN Li-Tang LIANG Yan-Peng DAI Jun-Feng LIU Shu-Shen College of Environmental Science and Engineering Guilin University of TechnologyGuilin 541004China Guangxi Key Laboratory of Environmental Pollution Control Theory and Technology Guilin University of TechnologyGuilinGuangxi 541004China Guangxi Key Laboratory of Environmental Pollution Control Theory and Technology for Science and Education Combined with Science and Technology Innovation Base Guilin University of TechnologyGuilin 541004China Key Laboratory of Yangtze River Water Environment Ministry of EducationCollege of Environmental Science and EngineeringTongji UniversityShanghai 200092China

The wide use of quaternary ammonium cationic surfactants(QACs)results in their release into the *** surfactants have significant ***,existing toxicity data on QACs are still lacking,especially regarding the joint toxic effects of their *** computer simulation technology,molecular docking technology is commonly used for studying the mode of action of receptors docking with *** research of QACs mixture interaction is relatively rare,and the binding mode of QACs is *** this study,molecular docking technology was applied to explore the QAC binding mode,and the concentration addition(CA)and independent action(IA)models were applied for predicting the mixture *** luciferase(FLuc)was used as a macromolecular receptor,and five typical QACs:benzalkonium bromide(BLB),tetraethylammonium bromide(TLB),N,N,N-trimethyl-1-tetradecyl ammonium bromide(CTE),tetrabutylammonium chloride(TAC),and dodecyltrimethylammonium chloride(DTC)were used as small molecule *** docking technology was used to investigate the binding mode of macromolecules and small *** luminescence inhibitory effects of individual compounds and binary mixture on FLuc were determined by microplate toxicity assay of *** prediction of mixture toxicity was performed by CA and *** results showed that the relative toxicity follows:TLBbinding mode,and BLB,CTE and DTC showed the BS-Ⅲbinding *** toxicity of compounds with binding mode BS-Ⅱwas less than that of those with BS-Ⅲbinding *** all mixtures with the same binding mode could be predicted by CA model,and the IA model did not effectively predict the toxicity of mixtures with compound with different binding *** mixture toxicities of QACs with the same binding mode mostly presented additive and synergistic effects,while the mixture toxic effects of QACs with different binding modes presented additive or antagonist

关键词： molecular docking firefly luciferase binding mode CA IA

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Studies on the binding mode of Pinacyanol Chloride to Nucleic Acids

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Chinese Journal of Chemistry 2002年第5期20卷 462-466页

作者：吴会灵李文友苗堃何锡文于春风黄熙泰梁宏 Department of Chemistry Nankai University Tianjin 300071 China Department of Biology Nankai University Tianjin 300071 China Department of Chemistry Guangxi Normal University Guilin Guangxi 541004 China

The interaction of pinacyanol chloride (PC) with nucleic acids has been investigated by a series of experiments. Extensive hypochromism, appreciable peak shifts, isosbestic points and new peaks of the product of binding to nucleic acids in the spectra were observed. They showed that the interaction between PC and nucleic acids occurred. The results from absorption spectra of DNA, DNA melting, electrophoresis and fluorescence polarization studies have indicated that PC binds to DNA in nonintercalative way. Consistent with the nonintercalation, the studies of fluorescence titration and absorption titration specified that the binding of PC to nucleic acids occurred by an outside stacking binding, in which nucleic acids served for acting templates. The fact that the new absorption peaks of bound PC at ca. 485 nm are just close to the absorption bands of H aggregate of PC at high concentrations without DNA further supports the outside stacking binding mode. In addition, other evidence indicated that the interaction between PC and nucleic acids is not purely electrostatic.

关键词： pinacyanol chloride nucleic acids binding mode

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Molecular modeling on Zn(II) binding modes of Alzheimer's amyloid β-peptide in insoluble aggregates and soluble complexes

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Science China Chemistry 2004年第2期47卷 126-133页

作者： HAN Daxiong YANG Pin Institute of Molecular Science Chemical Biology and Molecular Engineering Laboratory of Ministry of Education Shanxi University Taiyuan 030006 China Institute of Molecular Science Chemical Biology and Molecular Engineering Laboratory of Ministry of Education Shanxi University Taiyuan 030006 China

Aggregation of the amyloid b-peptide (A b) into insoluble fibrils is a key pathologi-cal event in Alzheimers disease. Zn(II) ion induces significant Ab aggregation at nearly physio-logical concentrations in vitro. In order to explore the induce mechanism, the possible binding modes of Zn(II) in Ab peptide are studied by molecular modeling method. First, the Ab species containing 1,2,4 and 12 peptides are established respectively. And next a Zn(II) ion is manually hold the different sits of the Ab species based on the experimental data and subsequently the coordinate atom and number are assigned. Finally, the optimum binding site is found by the system energy minimization. modeling results show that in soluble Zn(II) complex, Nt of imidazole ring of His14, O of carbonyl of main-chain, and two O of water occupy the four ligand positions of the tetrahedral complex; in the aggregation of Ab, the His13(Nt)-Zn(II)-His14(Nt) bridges are formed by Zn(II) cross-linking action. Therefore, the possible Zn(II) binding mode obtained by the studies will be helpful to reveal the form mechanism of pathogenic aggregates in brain.

关键词： molecular modeling amyloid b-peptide Zn(II) binding mode Alzheimers disease.

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Studies on the Interaction of Cobalt Mixed-Ligand Coordination Compound Containing Tetrapyrido [3,2-a:2′,3′-c:3″, 2″-h:2■,3■-j] phenazine with DNA

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Chemical Research in Chinese Universities 2001年第3期17卷 243-248页

作者： SONG Yu-fei YANG Pin Institute of Molecular Science Shanxi UniversityTaiyuan 030006P.R.China

A new monometallic complex [Co(phen)_2tpphz]^(3+) (where tpphz is tetrapyrido [3,2-a:2′,3′-c:3″,2″-h:2′″,3′″-j] phenazine) was synthesized by the reaction of 5, 6-diamino-1,10-phenanthroline with [Co(phen)_2(phendione)]^(3+). It was characterized by elemental analysis, molar conductivity, IR, ~1H NMR, ultraviolet and fluorescence spectroscopy. The interaction of the complex with DNA was also investigated. The complex shows the absorption hypochromicity, fluorescence enhancement, the specific viscosity increased when bound to calf thymus DNA. The cyclic voltammetry (CV) measurement showed a change in peak current with the addition of DNA. All the results provide the support for the intercalative binding mode of the mononuclear complex.

关键词： Tetrapyrido [3,2-a: 2′,3′-c: 3″,2″h, 2~■,3~■-j] phenazine Cobalt Calf thymus DNA Intercalative binding mode

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Bufotenine and its derivatives:synthesis,analgesic effects identification and computational target prediction

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Chinese Journal of Natural Medicines 2021年第6期19卷 454-463页

作者： ZHAO Chao CHEN Min SUN Shan-Liang WANG Jiao-Jiao ZHONG Yue CHEN Huan-Huan LI He-Min XU Han LI Nian-Guang MA Hong-Yue WANG Xiao-Long National and Local Collaborative Engineering Center of Chinese Medicinal Resources Industrialization and Formulae Innovative Medicine Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources IndustrializationJiangsu Key Laboratory for High Technology Research of TCM FormulaeNanjing University of Chinese MedicineNanjing 210023China

Natural product bufotenine(5)which could be isolated from Venenum Bufonis,has been widely used as a tool in central nervous system(CNS)*** present here its quaternary ammonium salt(6)which was synthesized with high yields using 5-benzyloxyindole as raw materials,and we firstly discover its analgesic effects in *** analgesic evaluation showed that compounds 5 and 6 had stronger effects on the behavior of formalin induced pain in ***,the combination of compound 6 and morphine has a synergistic *** intended to explain the molecular mechanism of this ***,36 analgesic-related targets(including 15 G protein-coupled receptors,6 enzymes,13 ion channels,and 2 others)were systemically evaluated using reverse *** results indicate that bufotenine and its derivatives are closely related to acetyl cholinesterase(AChE)orα_(4)β_(2) nicotinic acetylcholine receptor(nAChR).This study provides practitioners a new insight of analgesic effects.

关键词： Bufotenine Analgesic Reverse docking Target prediction binding mode

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Crystal structures, absolute configurations and molecular docking studies of naftopidil enantiomers as α1D-adrenoceptor antagonists

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Acta Pharmaceutica Sinica B 2017年第4期7卷 496-501页

作者： Wei Xu Junjun Huang Renwang Jiang Mu Yuan College of Pharmacy Jinan University Pharmaceutical Research Center Guangzhou Medical University

Chiral drug naftopidil(NAF), a specific α1D-adrenoceptor(AR) antagonist for the treatment of benign prostatic hyperplasia, was used in racemic form for several decades. Our recent work declared that NAF enantiomers showed the same antagonistic effects on the α1D-AR, but the binding mechanism of these two stereochemical NAF isomers to the α1D receptor remained unclear. Herein, we reported the crystallographic structures of optically pure NAF stereoisomers for the first time and unambiguously determined their absolute configurations. The crystal data of R and S enantiomers matched satisfactorily the pharmacophore model for α1D-selective antagonists. Based on the constructed α1D homology model,molecular docking studies shed light on the molecular mechanism of NAF enantiomers binding to α1D-AR. The results indicated that NAF enantiomers exhibited the very similar binding poses and occupied the same binding pocket.

关键词： Naftopidil Crystal structure α1D-Adrenoceptor antagonists binding mode Pharmacophore model

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A Novel Sarsolenane Diterpene as a PTPIB Inhibitor from Hainan Soft Coral Sarcophyton trocheliophorum Marenzeller

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Chinese Journal of Chemistry 2017年第8期35卷 1246-1250页

作者： Linfu Liang Jinan Wang Xiaoxuan Shi Yinghua Zhu Jia Li Weiliang Zhu Heyao Wang Yuewei Guo College of Material Science and Engineering Central South University of Forestry and Technology Changsha Hunan 410004 China State Key Laboratory of Drug Research Shanghai Institute ofMateria Medica Chinese Academy of Sciences Shanghai 201203 China Drug Discovery and Design Center Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai 201203 China

A novel sarsolenane diterpene, named secodihydrosarsolenone （1）, as a minor component was obtained from the South China Sea soft coral Sarcophyton trocheliophorum Marenzeller. Its structure was elucidated by detailed spectroscopic analysis. Compound 1 exhibited moderate inhibitory activity （IC50= 13.7 μmol·L^-1） against protein tyrosine phosphatase 1B （PTP1B）, a key target for the treatment of type 2 diabetes, representing the first report of PTP1B inhibitory activity for sarsolenane diterpenes. This discovery promotes computational prediction of binding mode between the enzyme and the metabolite, suggesting a crucial role of the residues Tyr46, Ser216 and Arg221 in the binding action.

关键词： Sarcophyton trocheliophrum sarsolenane structure elucidation PTP1B inhibitory activity binding mode

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A Novel Cobalt(III) Mixed-polypyridyl Complex: Synthesis, Characterization and DNA binding

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Chinese Journal of Chemistry 2002年第12期20卷 1529-1535,1461页

作者：陈绘丽杨频 Institute of Molecular Science Shanxi University Taiyuan Shanxi 030006 China

A novel complex [Co(phen)2HPlP]Cl3[phen= phenanethroline, HPIP=2-(2-hydroxyphenyl) imidazo [4,5-f][l,10]phenanethroline] has been synthesized and structurally characterized by elemental analysis, UV, IR and 1H NMR spectroscopies. The interaction of the complex with calf thymus DNA (CT DNA) has been studied using absorption and emission spectroscopy, DNA melting techniques and cyclic voltammetry. The compound shows absorption hypochromicity, fluorescence enhancement and DNA melting temperature increment when binding to CT DNA. CV measurement shows a shift in reduction potential and a change in peak current with addition of DNA. These results prove mat the compound inserts into DNA base pairs. The shift of peak potential indicates the ion interaction mode between the complex and DNA. The binding constant of the compound to DNA is 4.37 × 104. The complex also seems to be an efficient photocleavage reagent.

关键词： cobalt(III) mixed-polypyridyl DNA binding mode

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Molecular Recognition of Bridged Bis(β-cyclodextrin)s Linked by Phenylenediseleno Tether on the Primary or Secondary Side with Fluorescent Dyes

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Chinese Journal of Chemistry 2003年第7期21卷 964-969页

作者：李莉何松刘育 Department of Chemistry State Key Laboratory of Elemento-Organic Chemistry Nankai University Tianjin 300071 China

A Novel β-cyclodextrin dimer,2,2′-o-phenylenediseleno-bridgedbis（β-cyclodextrin）（2）,has been synthesized by reaction ofmono-[2-O-（p-tolylsulfonyl）]-β-cyclodextrin and poly（o-phenylenediselenide）.The complexation stability constants（Ks）and Gibbs free energy changes（-ΔG°）of dimer 2 with fourfluorescence dyes,that is,ammonium 8-anilino-1-naphthalene-sulfonate（ANS）,sodium 6-（p-toluidino）-2-naphthalenesul-fonate（TNS）,Acridine Red（AR）and Rhodamine B（RhB）have been determined in aqueous phosphate buffer solution(pH=7.2,0.1 mol·L-1at 25℃ by means of fluorescence spec-

关键词： oganoselenium-bridged bis(β-cyclodextrin) molecular recognition inclusion complexation binding mode

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Recent Developments of Dinitrogen Activation on Metal Complexes and Clusters

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Chinese Journal of Structural Chemistry 2022年第12期41卷 80-88页

作者： Xue-Lu Ma Meng Li Jun-Bo Lu Cong-Qiao Xu Jun Li School of Chemical&Environmental Engineering China University of Mining&TechnologyBeijing 100083China Department of Chemistry Southern University of Science and TechnologyShenzhen 518055China Department of Chemistry and Key Laboratory of Organic Optoelectronics&Molecular Engineering of Ministry of Education Tsinghua UniversityBeijing 100084China

Dinitrogen(N_(2)) is the major component of the atmosphere and many factors bring about dinitrogen inertness with low reactivity. Dinitrogen activation on metal complexes and clusters under ambient condition is the long-standing goal in the modern chemistry. In this review,an attempt has been made to survey the mechanistic aspects of dinitrogen activation and functionalization based on different coordination binding modes of dinitrogen. Our goal is to provide a comprehensive survey of dinitrogen activation in order to guide the relevant research in the future.

关键词： dinitrogen activation binding mode dinitrogen complex metal cluster synergistic mechanism

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