共查询到20条相似文献，搜索用时 46 毫秒
2.
By applying the mixed-ligand approach, a new Cu(II)-containing coordination polymer [Cu4(L)4(4,4′-bpy)(H2O)2]·3H2O ( 1 ) was successfully prepared through hydrothermal method using linear 4,4′-bipyridine (4,4′-bpy) and the V-shape carboxylate ligand 4,4′-(phenylazanediyl)dibenzoic acid (H2L). The as-prepared complex 1 was determined by single-crystal X-ray crystallography and elemental analysis. Furthermore, we use the grinding method to prepare the samples of complex 1 in the nanoscale. In this research, the CCK-8 was performed first to detect the inhibitory activity of complex 1 on J82 bladder cancer cell viability. The apoptotic effect of complex 1 on J82 cancer cells was evaluated by Annexin V-FITC/PI staining. The reactive oxygen species (ROS) was also detected by detection kit in this study after complex 1 treatment. Beyond the experimental results, the molecular docking technique has been used to probe the anticancer activity that originated at the molecular level. 相似文献
3.
用水热法合成了以邻菲啰啉(phen)为辅助配体叠氮桥联Co2+配位聚合物:[Co2(μ1,1-N3)2(phen)2(N3)2]。用IR和元素分析进行了表征,用单晶XRD测定晶体结构,属于三斜晶系,P1空间群,a=0.69272(14)nm,b=1.0318(2)nm,c=1.0381(2)nm,α=6.447(3)°,β=71.02(3)°,γ=85.79(3)°,Z=1,V=0.6312(2)nm3,D=1.701 mg/mm3,F(000)=326。确定N3-为μ-1,1桥联配位。测定了配合物固体的变温磁化率,证明配合物为亚铁磁性物质,其临界温度为15 K。 相似文献
4.
5.
A novel series of copper polymer complexes ( 1 – 4 ) were synthesized and characterized using various spectroscopic techniques. Spectra of all polymer complexes a tetragonal distorted geometry for the Cu(II) ion. The electronic spectra, magnetic moments and electron spin resonance results indicate tetragonal distortion geometry for the Cu(II) polymer complexes. The effects of various solvents on absorption spectra of the ligand are discussed. A prediction of the interaction of the ligand against anti‐cancer receptors was carried out using AutoDock server. The affinity of the compounds to calf thymus DNA was determined through UV–visible DNA binding titration, and intrinsic binding constant (Kb) was found to be 4.16 × 103, 3.10 × 105, 3.18 × 104 and 2.91 × 105 for polymer complexes 1 – 4 , respectively. The antimicrobial activity of the polymer complexes against bacterial species (Bacillus cereus, Staphylococcus aureus, Escherichia coli, Klebsiella pneumonia, Enterococcus faecalis and Pseudomonas aeruginosa) and fungal species (Aspergillus niger, Fusarium oxysporum and Candida albicans) was investigated. 相似文献
6.
The UO2(II) polymer complexes (1–5) of azo dye ligands 5(4`‐derivatives phenylazo)‐8‐hydroxy‐7‐quinolinecarboxaldehyde (HLx) were prepared and characterized by elemental analysis, 1H NMR, IR spectra, thermal analysis and X‐ray diffraction analysis (XRD). The molecular geometrical structures and quantum chemical of the ligands (HLx) and their tautomeric forms (D and G) were calculated. Molecular docking between the HLx ligands and their tautomeric form with two receptors of the breast cancer (1JNX) and the prostate cancer (2Q7K) was discussed. From the histogram of the HOMO–LUMO energy gap (ΔE) and the estimated free energy of binding of the receptors of prostate cancer (2Q7K) and breast cancer (1JNX) for the ligands (HLx), it is observed that the ΔE values of the ligands (HLx) increases in the order HL2 < HL3 < HL4 < HL1 < HL5. The electronic structures and coordination were determined from a framework for the modeling of the formed polymer complexes. From the IR spectra of the polymer complexes, the symmetric stretching frequency υ3 values of UO22+ were used for the determination of the force constant (FU‐O (in 10?8 N/?)) and the bond length (RU‐O (?)) of the U–O bond by using Wilson, G. F. matrix method, McGlynn & Badger's formula and El‐Sonbati equations. The plot of the bond distance rU‐O (r1, r2, r3, and rt) vs. υ3 was showed straight lines with increase in the value of υ3 and decrease in rU‐O. 相似文献
7.
壳聚糖镍和壳聚糖镧配位聚合物的配位数研究 总被引：6，自引：1，他引：6
从ＩＲ、ＥＳＲ和ＸＰＳ的测试结果可知,Ｎｉ＾２＋或Ｌａ＾３＋与壳聚糖（ＣＳ）键节单元上的氨基Ｎ和仲羟基Ｏ发生配位反应,形成ＣＳ－Ｎｉ＾２＋或ＣＳ－Ｌａ＾３＋配位聚合物膜。通过电导率研究其配位数,发现Ｎｉ＾２＋或Ｌａ＾３＋可与壳聚糖的３个或５个键节单元配位。根据以上的实验可推定中心离子Ｎｉ＾２＋与壳聚糖３个键节单元上的氨基Ｎ和仲羟基Ｏ结合,形成六配位的ＣＳ－Ｎｉ配位聚合物Ｌａ＾３＋与壳聚糖５个键节单 相似文献
8.
9.
Monomer of N‐[4‐(5‐methyl‐isoxazol‐3‐ylsulfamoyl)‐phenyl]‐acrylamide (HL) and some transition metal polymeric complexes of the general formula {[M(HL)(OH2)2(OCOCH3)2] xH2O}n (M = Co(II), x = 2; Ni(II), x = 3; Mn(II), x = 2) and [Cd(HL)2(OCOCH3)2] were synthesized and characterized by elemental analysis, IR, UV spectroscopy, conductance measurements, magnetic susceptibility, thermogravimetric analyses and X‐ray diffraction analysis. In all polymer complexes, the spectral data revealed that the ligand act as bidentate neutral molecule and coordinate to metal ion through enolic sulphonamide OH and isoxazol‐N. In all polymer complexes, the spectral data revealed that the ligand act as bidentate neutral molecule and coordinate to metal ion through enolic sulphonamide OH and isoxazol‐N. The molar conductance data revealed that the polymer complexes are non‐electrolytes while UV‐vis and magnetic measurements data have been shown that the polymer complexes have octahedral geometry. All the studies revealed coordination six for the metals in all the polymer complexes and octahedral structures were suggested. The inhibitive effect of HL against C38 steel was investigated in 2 M HCl solution (tafel polarization, electrochemical impedance spectroscopy (EIS) and electrochemical frequency modulation (EFM) methods). The type of HL is mixed inhibitor whose adsorption habit onto C38 steel. 相似文献
10.
采用两个易扭转异构的双三齿有机配体，双吡啶二甲基-6,6′-二酰肼-2,2′-连吡啶(H2L1)和双吡啶二乙基-6,6′-二酰肼-2,2′-连吡啶(H2L2)，和金属镍离子组装得到2个金属螺旋体(helicate)，Ni2(HL1)2(PF6)(BF4)(CH3OH)(H2O)2 (1)和Ni2(HL2)(H2L2)(ClO4)3(C2H5OH)(CH3OH)H2O)3 (2),并测定了它们的晶体结构。同时由配体H2L3出发,通过逐级组装的方法,得到一个镍-银杂金属的配位聚合物Ni2Ag2(HL3)2(ClO4)2(CH3CN)3 (3)。单晶结构表明，配位聚合物3中配体H2L3首先与镍离子组装成分子盒化合物(molecular box)，该结构单元进一步通过Ag离子与分子盒外围N原子配位，使分子盒互相串连成一维配位聚合物3，分子盒聚集体沿c方向伸展成一维链结构，链与链之间相互平行，进一步堆积成二维孔道结构。 相似文献
11.
本文研究二维超声心动图(2DE)与左心声学造影(LVO)两种方法测量心血管疾病患者左心室室壁厚度的准确性.选取心血管疾病患者226例,均行2DE和LVO检测.以LVO检测结果作为对照,分析2DE测量左心室各切面舒张期及收缩期室壁厚度的准确性.结果显示,2DE测量心尖两腔(3、6、9、12、15、18节段)、心尖三腔(4... 相似文献
12.
A series of novel polymeric metal complexes of Co(II), Ni(II), Cu(II), Zn(II) and Cr(III) with 5,5′‐{(1E,1E′)‐1,4‐phenylenebis(diazene‐2,1‐diyl)}bis(quinolin‐8‐ol) (H2L) ligand were synthesized and characterized using elemental analyses, 1H NMR, mass, infrared, UV–visible and electron spin resonance (ESR) spectroscopies, magnetic moment and conductivity measurements as well as thermal analyses. The spectral and analytical data revealed the ligand adopted a neutral bidentate fashion when binding to metal ions via the nitrogen of azomethine of pyridine ring and the deprotonated hydroxyl group. Electronic and magnetic susceptibility measurements of the polymer complexes indicated octahedral geometry for all polymer complexes. The ESR spectral data provided information about the structures on the basis of Hamiltonian parameters and the degree of covalency. Molecular docking was used to predict the binding between the H2L and the receptor of breast cancer (3hb5). The immune response of the synthesized polymer complexes with bovine respiratory syncytial (BRS) vaccine in cattle was studied using serum neutralizations test (SNT). It was found that the isolated polymer complexes with BRS vaccine caused a significant increase in the antibody titre against BRS virus in SNT compared to BRS vaccine alone. 相似文献
13.
Dr. Yifan Gu Prof. Jia-Jia Zheng Prof. Ken-ichi Otake Prof. Kunihisa Sugimoto Prof. Nobuhiko Hosono Prof. Shigeyoshi Sakaki Prof. Fengting Li Prof. Susumu Kitagawa 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(36):15647-15651
To achieve unique molecular-recognition patterns, a rational control of the flexibility of porous coordination polymers (PCPs) is highly sought, but it remains elusive. From a thermodynamic perspective, the competitive relationship between the structural deformation energy (Edef) of soft PCPs and the guest interaction is key for selective a guest-triggered structural-transformation behavior. Therefore, it is vital to investigate and control Edef to regulate this competition for flexibility control. Driven by these theoretical insights, we demonstrate an Edef-modulation strategy via encoding inter-framework hydrogen bonds into a soft PCP with an interpenetrated structure. As a proof of this concept, the enhanced Edef of PCP enables a selective gate-opening behavior toward CHCl3 over CH2Cl2 by changing the adsorption-energy landscape of the compounds. This study provides a new direction for the design of functional soft porous materials. 相似文献
14.
Yifan Gu Jia‐Jia Zheng Ken‐ichi Otake Kunihisa Sugimoto Nobuhiko Hosono Shigeyoshi Sakaki Fengting Li Susumu Kitagawa 《Angewandte Chemie (International ed. in English)》2020,59(36):15517-15521
To achieve unique molecular‐recognition patterns, a rational control of the flexibility of porous coordination polymers (PCPs) is highly sought, but it remains elusive. From a thermodynamic perspective, the competitive relationship between the structural deformation energy (Edef) of soft PCPs and the guest interaction is key for selective a guest‐triggered structural‐transformation behavior. Therefore, it is vital to investigate and control Edef to regulate this competition for flexibility control. Driven by these theoretical insights, we demonstrate an Edef‐modulation strategy via encoding inter‐framework hydrogen bonds into a soft PCP with an interpenetrated structure. As a proof of this concept, the enhanced Edef of PCP enables a selective gate‐opening behavior toward CHCl3 over CH2Cl2 by changing the adsorption‐energy landscape of the compounds. This study provides a new direction for the design of functional soft porous materials. 相似文献
15.
Lozan Todorov Luciano Saso Khedidja Benarous Maria Traykova Abderahmane Linani Irena Kostova 《Molecules (Basel, Switzerland)》2021,26(15)
The superoxide radical ion is involved in numerous physiological processes, associated with both health and pathology. Its participation in cancer onset and progression is well documented. Lanthanum(III) and gallium(III) are cations that are known to possess anticancer properties. Their coordination complexes are being investigated by the scientific community in the search for novel oncological disease remedies. Their complexes with 5-aminoorotic acid suppress superoxide, derived enzymatically from xanthine/xanthine oxidase (X/XO). It seems that they, to differing extents, impact the enzyme, or the substrate, or both. The present study closely examines their chemical structure by way of modern methods—IR, Raman, and 1H NMR spectroscopy. Their superoxide-scavenging behavior in the presence of a non-enzymatic source (potassium superoxide) is compared to that in the presence of an enzymatic source (X/XO). Enzymatic activity of XO, defined in terms of the production of uric acid, seems to be impacted by both complexes and the pure ligand in a concentration-dependent manner. In order to better relate the compounds’ chemical characteristics to XO inhibition, they were docked in silico to XO. A molecular docking assay provided further proof that 5-aminoorotic acid and its complexes with lanthanum(III) and gallium(III) very probably suppress superoxide production via XO inhibition. 相似文献
16.
AbstractBy using a mixed-ligand approach, a new Co(II)-mediated pyridinium-bearing coordination polymer, {[Co(BCbpe)(ipa)]·3H2O}n (1), has been prepared by reaction of Co(NO3)2·6H2O) and isophthalic acid (H2ipa) in the presence of pyridinium chloride 1-(4-carboxybenzyl)4-[2-(4-pyridyl)-vinyl] (HBCbpeCl) in EtOH/H2O (V:V?=?1:1). Furthermore, a green hand grinding technique has been implemented to reduce the particle size of 1 to generate nanosheets of 1 with good water dispersivity. The post-traumatic osteoarthritis (OA) model was constructed and the in vivo protective effect of nano 1 was evaluated. First, the inflammatory level of OA rats was measured by ELISA detection. Second, for further detection, the real-time RT-PCR was carried out to measure the relative expression of caspase-1, nlrp3 as well as il-1β inflammatory factors. Finally, molecular docking analysis of the complex indicated that all of the proposed drug candidates showed desirable drug-like criteria. 相似文献
17.
Darkhijav B SUO Quan-Ling GAO Yuan-Yuan HAI Er-Han XIE Rui-Jun ZHU Ning HAN Li-Min 《结构化学》2014,(4):585-590
The novel alkaline metal complex Ca(BPDCH)2(1, BPDCH2 = 2,2'-bipyridine-5,5'-dicarboxylic acid) has been synthesized by the hydrothermal reaction of Ca(NO3)2·4H2O with 2,2'-bipyridine-5,5'-dicarboxylic acid. The molecular and crystal structures of complex 1 have firstly been characterized by FTIR, elemental analysis, and X-ray single-crystal diffraction. The 3D MOF structure of complex 1 was interpreted by the versatile binding modes-the intermolecular hydrogen bonds and π-π stacking interactions of 2,2'-bipyridine-5,5'-dicarboxylic acid ligand. The analysis results show complex 1 belongs to a coordination polymer with 3D MOF structure. The results of thermogravimetric analysis and solubility demonstrate complex 1 is a thermostable compound and does not dissolve in water and traditional organic solvents. 相似文献
18.
Gozde Yilmaz;Sefa Celik;Aysen Erbolukbas Ozel;Sevim Akyuz; 《中国化学会会志》2024,71(9):1021-1035
Bioactive peptides have been emerging as drug candidates with increasing importance in the last few decades. In this study, to evaluate the anticancer and antiviral properties of EER (Glu-Glu-Arg), EPR (Glu-Pro-Arg), and PRP (Pro-Arg-Pro) tripeptides, firstly their conformation preferences were searched, and the most stable optimized structure of each tripeptide was determined, using the molecular mechanics force field (MMFF) method and the Spartan06 program. Afterwards, each tripeptide was docked to SARS-CoV-2 spike protein receptor-binding domain (6M0J), SARS-CoV-2 main protease (6M03, 6LU7), spike glycoprotein (6VXX), DNA (1BNA), integrins (4WK0, 3ZDX, 1JV2) and epidermal growth factor receptor tyrosine kinase (4HJO). Moreover, molecular dynamics (MD) simulations were performed to validate the stability of the EER, EPR and PRP tripeptides docked to SARS-CoV-2 main protease, MPro (6M03) and epidermal growth factor receptor tyrosine kinase (4HJO) within 100 ns time scale and ligand-receptor interactions were evaluated. The metrics root-mean-square deviation, root-mean-square fluctuation, intermolecular hydrogen bonding, and radius of gyration revealed that the EER, EPR, and PRP tripeptides form energetically stable complexes with the target proteins. The binding free energies were calculated by the combination of Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) and Molecular Mechanics/Poisson-Boltzmann Surface Area (MM-PBSA) methods (MM/PB(GB)SA). Principal Component Analysis on MD data was performed to evaluate the energy and structural information of the tripeptide-protein complexes. Additionally, in-silico structure-based pharmacological predictions were made and the anticancer and antibacterial activities of the tripeptides were predicted. 相似文献
19.
The novel ytterbium coordination polymer is a t4wo-dimensional framework in which the central metal ions have four different coordination numbers and form four kinds of coordination poly-hedra,The four kinds of coordination polyhedra connect into infinite chains by sharing oxygen atoms. 相似文献
20.
V. Nicholas Vukotic 《Supramolecular chemistry》2016,28(1-2):151-160
The heterotopic ligand 4,4′-bipyridine-N-monoxide (BIPYMO) has a rigid, linear structure and contains both a pyridine N-donor and a pyridine-N-oxide O-donor which are capable of coordinating to a metal centre or alternatively acting as a hydrogen bond acceptor. The hydrogen bonding capacity of BIPYMO is first demonstrated by the formation of hydrogen-bonded networks with water and some simple dicarboxylic acids (fumaric = FUM, terephthalic = TPA). It is then shown that BIPYMO can coordinate through the pyridine N-donor to Pd(II) and through the pyridine-N-oxide O-donor to Fe(II), Co(II) and Mn(II). In each case, the peripheral, uncoordinated N- or O-atoms act as a hydrogen bond acceptors and interact with a metal-bound and hydrogen bond donor (H2O, fumarate = FUM, malonate = MAL, isophthalate = IPA) to form a solid-state, network through a combination of metal–ligand coordination and hydrogen bonding. Single-crystal X-ray structures of {(BIPYMO)(H2O)2}n, {(BIPYMO)(FUM)}n, {(BIPYMO)(TPA)}n, {[Pd(BIPYMO)2(MAL)2](H2O)}n, {[Pd(BIPYMO)2(IPA)2](H2O)2}n and {[M(BIPYMO)2(FUM)2(H2O)2]}n (M = Mn, Fe, Co), show how the individual building blocks are organised via hydrogen bonding through uncoordinated pyridine N-atoms or pyridine-N-oxide O-atoms to form supramolecular networks. 相似文献