Journal of Inclusion Phenomena and Macrocyclic Chemistry最新文献_第8页

Complexation of water-soluble phosphorylated calixarenes with uracils. Stability constants and DFT study of the supramolecular complexes 水溶性磷酸化杯芳烃与尿嘧啶的络合。超分子配合物的稳定性常数及DFT研究

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2023-08-19 DOI: 10.1007/s10847-023-01198-x

O.I. Kalchenko, A.B. Rozhenko, S.O. Cherenok, A.I. Selikhova, S.Yu. Suikov, A.A. Kyrylchuk, V.I. Kalchenko

引用次数: 0

Complex of antamanide with the nitrate anion 安他胺与硝酸根阴离子的配合物

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2023-08-16 DOI: 10.1007/s10847-023-01199-w

Petr Vaňura, David Sýkora, Tereza Uhlíková

引用次数: 0

Structural investigations, DFT, anti-oxidant and α-amylase inhibitory activity of metal complexes of benzothiazole based hydrazone 苯并噻唑基腙金属配合物的结构研究、DFT、抗氧化和α-淀粉酶抑制活性

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2023-07-27 DOI: 10.1007/s10847-023-01196-z

Kiran Singh, Indu Bala

{"title":"Structural investigations, DFT, anti-oxidant and α-amylase inhibitory activity of metal complexes of benzothiazole based hydrazone","authors":"Kiran Singh, Indu Bala","doi":"10.1007/s10847-023-01196-z","DOIUrl":"10.1007/s10847-023-01196-z","url":null,"abstract":"<div>The present manuscript describes the synthesis, spectral characterisation, DFT studies and biological activity of a series of 3d transition metal complexes of (E)-2-((2-(benzo[d]thiazole-2-yl)hydrazono)methyl)-5-(diethylamino)phenol (L1) in (1:1) and (1:2) ratio. Various spectral analysis revealed the presence of ONN binding domain in L1. The elemental composition was confirmed using mass spectrometry technique. The stability of the geometry was also confirmed with DFT based method using B3LYP/LanL2Dz level of theory. Absence of any imaginary frequency revealed the presence of geometry on global minima of potential energy surface. Job’s plot confirm the stoichiometric ratio of metal complexes. Electrochemical behaviour (cyclic voltammetry), magnetic moment and Conductance measurements were also investigated for the metal-complexes. Kinetic parameters for different stages of thermal decomposition of metal complexes were calculated by using Coats–Redfern and Broido method. Positive free-energy of decomposition describes the non-spontaneous nature of thermal decomposition. The negative ΔS value observed for metal complexes under consideration reveals the ordered arrangement of metal complexes than their reactants. The octahedral environment of Co2+, Ni2+, Cu2+ and Cd2+ complexes was elucidated with the help of spectroscopic data. The ligand (L1) and its metal complexes (M1–M8) exhibited excellent α-amylase and moderate anti-oxidant activities. Maximum α-amylase inhibition was exhibited by M7 with a percentage inhibition of 96.65% (IC50 = 0.070 µM) and the lowest by M1 (87.00%, IC50 = 0.086 µM).</div>","PeriodicalId":638,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":"103 7-8","pages":"301 - 316"},"PeriodicalIF":2.3,"publicationDate":"2023-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5042755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Inclusion of paraoxon, parathion, and methyl parathion into α-cyclodextrin: a GFN2-xTB multi-equilibrium quantum study α-环糊精包合对氧磷、对硫磷和甲基对硫磷:GFN2-xTB多平衡量子研究

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2023-07-01 DOI: 10.1007/s10847-023-01192-3

Jonathan Campos Marcelino, Carolina Lúcia Cardoso Ribeiro, Gleicy Teixeira, Erick Ferreira Lacerda, Cleber Paulo Andrada Anconi

{"title":"Inclusion of paraoxon, parathion, and methyl parathion into α-cyclodextrin: a GFN2-xTB multi-equilibrium quantum study","authors":"Jonathan Campos Marcelino, Carolina Lúcia Cardoso Ribeiro, Gleicy Teixeira, Erick Ferreira Lacerda, Cleber Paulo Andrada Anconi","doi":"10.1007/s10847-023-01192-3","DOIUrl":"10.1007/s10847-023-01192-3","url":null,"abstract":"<div>A new theoretical approach was recently addressed to predict cyclodextrin host–guest binding constants with the GFN2-xTB semiempirical quantum method. Within such a strategy, a set of starting supramolecular arrangements is automatically obtained through the UD-APARM software, and many optimized host–guest systems are used to obtain each binding constant. In the present work, within the scope of the multi-equilibrium treatment, we carried out a theoretical study concerning the host–guest systems formed with paraoxon (PRX), methyl-parathion (MPTN), and parathion (PTN) into α-cyclodextrin (α-CD), for which experimental data were addressed. Those guests correspond to pesticides in use, and their inclusion plays a role in remediation technology. The procedure for estimating binding constants for the host–guest system is discussed in terms of the ranges for the supramolecular parameters employed in exploring the GFN2-xTB Potential Energy Surface (PES). As a result, by investigating an unprecedented number of starting systems (3,076), we identified that proper exploration of the GFN2-xTB PES gives a reliable prediction of the binding constant in solution. Furthermore, with the study of different starting associations, for PTN/α-CD, we found an excellent linear correlation (R2 = 0.987) between GFN2-xTB data and experimental information, which, as in our previous study, supports the discussed methodology for application in predicting binding constants for CD-based host–guest systems.<h3>Graphical abstract</h3>\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":638,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":"103 7-8","pages":"263 - 276"},"PeriodicalIF":2.3,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4031679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A new pyridine-dicarbohydrazide-based turn-off fluorescent and colorimetric chemosensor for selective recognition of Cu2+ 一种新型吡啶-二碳肼基关闭型荧光比色化学传感器选择性识别Cu2+

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2023-06-26 DOI: 10.1007/s10847-023-01193-2

Ali Zamani, Yaghoub Sarrafi, Mina Roustaei Rouzbahani, Mahmood Tajbakhsh

{"title":"A new pyridine-dicarbohydrazide-based turn-off fluorescent and colorimetric chemosensor for selective recognition of Cu2+","authors":"Ali Zamani, Yaghoub Sarrafi, Mina Roustaei Rouzbahani, Mahmood Tajbakhsh","doi":"10.1007/s10847-023-01193-2","DOIUrl":"10.1007/s10847-023-01193-2","url":null,"abstract":"<div>A new indole-containing 2,6-pyridinedicarbohydrazide P3 was synthesized and well characterized employing NMR, ESI+-MS, FT-IR, and elemental analyses. The synthesized compound was examined as an efficient fluorescent turn-off and colorimetric cation receptor. The P3 receptor exhibited a remarkable rapid color change from colorless to brown in the presence of Cu2+ cations. P3 displayed selective fluorescence quenching and a UV-vis redshift only in the presence of Cu2+ ions. Job’s plot, NMR titration, and ESI+-MS data were used to determine the complex’s 1:2 stoichiometry between P3 and Cu2+. Fluorescence titration was used to calculate the association constant (Ka) as 2.9–3.5 × 1011 M− 2 and the limit of detection (LOD) as 4.2 × 10− 9 M. P3-based test strips were developed, which might be used as a simple and effective Cu2+ test kit. DFT calculations were also performed to optimize the structures of the P3 and P3 + Cu2+ complex. This design will likely provide another avenue to develop chemosensors incorporating a functional group on the upper rim of the 2,6-pyridinedicarbohydrazide platform.</div>","PeriodicalId":638,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":"103 7-8","pages":"277 - 288"},"PeriodicalIF":2.3,"publicationDate":"2023-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10847-023-01193-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5010226","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Synthesis of tris- and pentakis(tetra-armed cyclen) and their complexing properties towards silver(I) ions 三臂环和五臂环的合成及其对银离子的络合性能

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2023-06-05 DOI: 10.1007/s10847-023-01189-y

Hiroki Horita, Fumika Nemoto, Izumi Sato, Mari Ikeda, Shunsuke Kuwahara, Yoichi Habata

{"title":"Synthesis of tris- and pentakis(tetra-armed cyclen) and their complexing properties towards silver(I) ions","authors":"Hiroki Horita, Fumika Nemoto, Izumi Sato, Mari Ikeda, Shunsuke Kuwahara, Yoichi Habata","doi":"10.1007/s10847-023-01189-y","DOIUrl":"10.1007/s10847-023-01189-y","url":null,"abstract":"<div>Tris(tetra-armed cyclen) with three cyclens linearly linked (1a) and pentakis(tetra-armed cyclen) with four cyclens linked to the central cyclen (1b) have been prepared. These structures of the ligands were confirmed by 1H and 13C{1H} NMR, CSI-MS, and elemental analysis. Upon addition of Ag+ to these novel ligands, we observed the formation of 1:1 to 1:3 (= 1a:Ag+) complexes and 1:1 to 1:5 (= 1b:Ag+) complexes, respectively, according to stoichiometry. The association constants for 1a and 1b with Ag+ using titration experiments with UV–vis spectroscopy were also estimated. Logβ1, logβ2, and logβ3 of 1a were 6.4, 14, and 21, respectively, while logβ1, logβ2, logβ3, logβ4, and logβ5 of 1b were 6.8, 13, 19, 24, and 29, respectively. The association constants obtained from experiments revealed that all cyclen units within the molecules formed complexes with Ag+ that exhibited nearly identical association constants. The result suggests that the ligands have a uniform binding affinity for Ag+ throughout their structures.</div>","PeriodicalId":638,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":"103 5-6","pages":"223 - 233"},"PeriodicalIF":2.3,"publicationDate":"2023-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4215699","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Play of molecular host: guest assembly on a G-quadruplex binder 分子宿主的作用:在g -四重结合剂上的客体组装

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2023-04-11 DOI: 10.1007/s10847-023-01185-2

Aleyamma Alexander, Archana Sumohan Pillai, Sudhaker Raboni Grace, Nallamuthu Ananthi, Haridas Pal, Israel Vijayaraj Muthu Vijayan Enoch, Mhejabeen Sayed

{"title":"Play of molecular host: guest assembly on a G-quadruplex binder","authors":"Aleyamma Alexander, Archana Sumohan Pillai, Sudhaker Raboni Grace, Nallamuthu Ananthi, Haridas Pal, Israel Vijayaraj Muthu Vijayan Enoch, Mhejabeen Sayed","doi":"10.1007/s10847-023-01185-2","DOIUrl":"10.1007/s10847-023-01185-2","url":null,"abstract":"<div>Benzimidazoles are known G-quadruplex binding molecules. G-quadruplex-selective binding is relevant in the target-based design of the molecules for treating certain diseases, including cancer. Herein, we present the synthesis of a new benzimidazolyl guanidine and its binding association with various nucleic acids viz., calf thymus DNA (duplex), kit22, myc22, and telo (G-quadruplexes). The synthesized compound is characterized by IR, NMR, and mass spectrometric techniques. The binding titration is carried out utilizing UV–vis and fluorescence spectroscopy. The conformational changes of DNAs on the ligand binding are monitored using circular dichroism. Further, the compound inclusion complex with a porphyrin-β-cyclodextrin host molecule. The binding strengths of the guanidine and its Ppy-CD inclusion complex are compared. The inclusion complexes bind stronger to G-quadruplexes than CT-DNA. The binding constants value is the largest for the interaction of the guanidine: porphyrin-β-cyclodextrin inclusion complex with the G-quadruplex kit22, which possesses a parallel conformation. The difference in the binding strengths is articulated and compared between duplex and G-quadruplex bindings.</div>","PeriodicalId":638,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":"103 3-4","pages":"147 - 159"},"PeriodicalIF":2.3,"publicationDate":"2023-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10847-023-01185-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4443938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Advancement in supramolecular control of organic reactivity induced by cucurbit[n]urils 瓜枝诱导有机反应的超分子调控研究进展[j]

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-11-28 DOI: 10.1007/s10847-022-01172-z

Kevin Droguett, Guillermo E. Quintero, José G. Santos, Margarita E. Aliaga

引用次数: 2

Structural and physico-chemical properties of clathrate hydrates of tetraisoamylammonium polyacrylates 聚丙烯酸四异戊铵包合物的结构和理化性质

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-11-02 DOI: 10.1007/s10847-022-01171-0

Irina S. Terekhova, Andrey Yu. Manakov, Galina V. Villevald, Tamara D. Karpova

{"title":"Structural and physico-chemical properties of clathrate hydrates of tetraisoamylammonium polyacrylates","authors":"Irina S. Terekhova, Andrey Yu. Manakov, Galina V. Villevald, Tamara D. Karpova","doi":"10.1007/s10847-022-01171-0","DOIUrl":"10.1007/s10847-022-01171-0","url":null,"abstract":"<div>Physico-chemical and structural characteristics have been studied of ionic clathrate hydrates of cross-linked (n = 1%) tetraisoamylammonium (TiAA) polyacrylates with different extent of substitution of proton-ions of the carboxylic groups for TiAA cations (x = 77%, 60%, 40%) in the polyacrylate. Powder X-ray diffraction studies have been carried out. All hydrates are isostructural to the earlier studied clathrate hydrate of cross-linked TiAA polyacrylate with x = 100%. The hexagonal structure with the space group P6/mmm and slightly different unit cell parameters (a ~ 12.24 Å, c ~ 12.70 Å) is related to the idealized Hexagonal Structure I of clathrate hydrates. Compositions, phase transition temperatures and decomposition enthalpies of the hydrates have been determined using differential thermal analysis and differential scanning calorimetry. The stability of the hydrates structure decreases with lessening of the content of TiAA cations in the polymeric molecule. The hydrates decomposition temperatures go down from + 14.6 to + 9.8 °C (for x = 100–40%) and the decomposition enthalpies—from 189.1 kJ/mol of hydrate to 84.0 kJ/mol of hydrate (for the same interval of x). The comparison has been made of physico-chemical characteristics of the ionic clathrate hydrates of cross-linked TiAA polyacrylates with those of the hydrates of tetrabutylammonium (TBA) polyacrylates and also of the ionic clathrate hydrates of TBA salts with monomeric anions.</div>","PeriodicalId":638,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":"102 11-12","pages":"905 - 915"},"PeriodicalIF":2.3,"publicationDate":"2022-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10847-022-01171-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4100222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Construction of unique pseudo[1]rotaxanes and [1]rotaxanes based on mono-functionalized pillar[5]arene Schiff bases 基于单官能化柱[5]芳烃席夫碱的独特伪[1]轮烷和[1]轮烷的构建

IF 2.3 4区化学

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-09-24 DOI: 10.1007/s10847-022-01165-y

Dan Li, Ying Han, Jing Sun, Chao-Guo Yan

引用次数: 1