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Lanthanide complexes with DOTA-tetraglycinate (DOTA-(gly)4) heavily favor the square antiprismatic (SAP) coordination isomer in aqueous solution, a structural feature that has made them useful as water-based paraCEST agents. In an effort to create amide-based paraCEST agents with rapid water exchange rates, we prepared the analogous tetraglycinate complexes with DOTMA, a ligand known to favor the twisted square antiprismatic (TSAP) coordination structures. Unexpectedly, NMR investigations show that the LnDOTMA-(gly)4 complexes, like the LnDOTA-(gly)4 complexes, also favor the SAP isomers in solution. This observation led to density functional theory (DFT) calculations in order to identify the energy terms that favor the SAP structures in lanthanide complexes formed with macrocyclic DOTA- and DOTMA-tetraamide ligands. The DFT calculations revealed that, regardless the nature of the ligand, the TSAP isomers present more negative hydration energies than the SAP counterparts. The extent to which the TSAP isomer is stabilized varies, however, depending on the ligand structure, resulting in different isomeric populations in solution.

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Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

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Since early-stage diagnosis of osteoarthritis (OA) is necessary to retard the progress of the disease, magnetic resonance (MR) and computed tomography (CT) imaging agents have been applied to evaluate the integrity of the extracellular matrix (ECM) in the articular cartilage (AC). Although several negatively charged contrast agents were employed, they provided indirect images of the AC based on the coulombic repulsion with anionic glycosaminoglycans (GAGs) in the ECM. To achieve direct imaging of the ECM, positively charged contrast agents have quite recently been designed for optical and CT imaging. In this paper, we report on a positively charged MR contrast agent, DOTA-Gd-G 2R8, which was applied preliminarily to ex vivo and in vivo imaging of rabbit AC. In the ex vivo imaging, the contrast agent was accumulated in the AC in high concentration due to the strong coulombic attraction between the negative charge of the GAGs and the positive charge of the octaarginine (R8). The thickness of the AC measured in the MR image was found to be comparable to that determined by the histological staining of the slice. The AC was also observed in vivo by MR imaging with the use of DOTA-Gd-G2R8.

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Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

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Lanthanides and group III metal triflates (especially La, Sm) accelerate the Baylis-Hillman reaction (reaction between an unsaturated ester and aldehyde catalysed by DABCO, for example) and further acceleration can be obtained upon addition of diol ligands such as binol.

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Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

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Taking into account the potency of 4- and 7-nitro and haloindazoles as nNOS inhibitors previously reported in the literature by our team, a multidisciplinary study, described in this article, has recently been carried out to elucidate their binding mode in the enzyme active site. Firstly, nitrogenous fastening points on the indazole building block have been investigated referring to molecular modeling hypotheses and thanks to the in vitro biological evaluation of N1- and N2-methyl and ethyl-4-substituted indazoles on nNOS. Secondly, we attempted to confirm the importance of the substitution in position 4 or 7 by a hydrogen bond acceptor group thanks to the synthesis and the in vitro biological evaluation of a new analogous 4-substituted derivative, the 4-cyanoindazole. Finally, by opposition to previous hypotheses describing NH function in position 1 of the indazole as a key fastening point, the present work speaks in favour of a crucial role of nitrogen in position 2.

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Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

Extracurricular laboratory:new discovery of Europium(III) trifluoromethanesulfonate

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Circular dichroism spectroscopy has revealed that strong exciton coupling occurs between adjacent pairs of 1-naphthyl chromophores in the chiral sodium, calcium and europium complexes of the macrocyclic tetraamide L1a/b. In constitutionally isomeric complexes involving a 2-naphthyl linkage, L2a/b, intramolecular excimer formation is observed by fluorescence emission spectroscopy as being strongest in the protonated ligand itself. The terbium and europium complexes show a well-defined circularly polarised luminescence that is independent of the nature of excitation: UV excitation at 300 nm via the proximate naphthyl antennae in [Tb.L1a]3+ and [Tb.L1b]3+ followed by intramolecular energy transfer results in mirror-image circularly polarised emission spectra. The lanthanide complex serves to modulate both the frequency and polarisation of the incident light in a controlled manner.

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Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

Awesome and Easy Science Experiments about 2-(4,7,10-Tris(2-(tert-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetic acid

Because enzymes can increase reaction rates by enormous factors and tend to be very specific, HPLC of Formula: C28H52N4O8, typically producing only a single product in quantitative yield, they are the focus of active research.you can also check out more blogs about 137076-54-1

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A process for the preparation of a radionuclide imaging agent includes providing an imaging agent including a chelated place-holder metal; loading the imaging agent onto an acid stable stationary phase; replacing the chelated place-holder metal of the imaging agent loaded on the stationary phase with a replacement radioactive metal under mild reaction conditions; and eluting the imaging agent including the chelated replacement radioactive metal from the stationary phase to provide a radionuclide imaging agent suitable for positron emission tomography (PET) or single-photon emission computed tomography (SPECT). The imaging agent can include a targeting agent that is directly conjugated to the imaging agent or by means of a linker. The process may also apply to other metals that are non-radioactive but used as diluent metals or other metals that are strongly bound to DOTA.

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Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

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One of the oldest and most widely used commercial enzyme inhibitors is aspirin, Safety of 4,4′,4”,4”’-(Ethene-1,1,2,2-tetrayl)tetrabenzoic acid, which selectively inhibits one of the enzymes involved in the synthesis of molecules that trigger inflammation. you can also check out more blogs about 1351279-73-6

Catalysts function by providing an alternate reaction mechanism that has a lower activation energy than would be found in the absence of the catalyst. In some cases, the catalyzed mechanism may include additional steps.In a article, 1351279-73-6, molcular formula is C30H20O8, introducing its new discovery. Safety of 4,4′,4”,4”’-(Ethene-1,1,2,2-tetrayl)tetrabenzoic acid

The present invention provides a styrene based on four of the antibiotic molecule, it has four styrene structure, said four styrene structure in at least one benzene ring having a substituent, the substituent is carboxyl. The antibiotic molecule can not only resist common bacteria, while at the same time against multi-drug resistant bacteria good inhibition effect, and low cytotoxicity, simple preparation, and rapid. (by machine translation)

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Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

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Myelin is a membrane system that fosters nervous impulse conduction in the vertebrate nervous system. Myelin sheath disruption is a common characteristic of several neurodegenerative diseases such as multiple sclerosis (MS) and various leukodystrophies. To date, the diagnosis of MS is obtained using a set of criteria in which MRI observations play a central role. However, because of the lack of specificity for myelin integrity, the use of MRI as the primary diagnostic tool has not yet been accepted. In order to improve MR specificity, we began developing MR probes targeted toward myelin. In this work we describe a new myelin-targeted MR contrast agent, Gd-DODAS, based on a stilbene binding moiety and demonstrate its ability to specifically bind to myelin in vitro and in vivo. We also present evidence that Gd-DODAS generates MR contrast in vivo in T1-weighed images and in T1 maps that correlates to the myelin content.

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Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

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The RGD-recognizing alphavbeta6 integrin has only recently emerged as a major target for cancer diagnosis and therapy. Thus, the development of selective, low-molecular-weight ligands of this receptor is still in great demand. Here, a metadynamics-driven design strategy allowed us to successfully convert a helical nonapeptide into a cyclic pentapeptide (6) showing remarkable potency and alphavbeta6 specificity. NMR and docking studies elucidated the reasons for the high affinity and selectivity of this compound, setting the ground for the rational design of new alphavbeta6-specific small peptides or even peptidomimetics. In vivo PET imaging studies demonstrated the potential use of 6 for medical applications.

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Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI

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We have synthesized a dendrimer (1) consisting of a 1,4,8,11- tetraazacyclotetradecane (cyclam) core, appended with four benzyl substituents that carry, in the 3- and 5-positions, a dansyl amide derivative (of type 2), in which the amide hydrogen is replaced by a benzyl unit that carries an oligoethylene glycol chain in the 3- and 5-positions. All together, the dendrimer contains 16 potentially luminescent moieties (eight dansyl- and eight dimethoxybenzene-type units) and three distinct types of multivalent sites that, in principle, can be protonated or coordinated to metal ions (the cyclam nitrogen atoms, the amine moieties of the eight dansyl units, and the 16 oligoethylene glycol chains). We have studied the absorption and luminescence properties of 1, 2, and 3 in acetonitrile and the changes taking place upon titration with acid and a variety of divalent (Co2+, Ni2+, Cu2+, Zn2+), and trivalent (Nd3+, Eu 3+, Gd3+) metal ions as triflate and/or nitrate salts. The results obtained show that: 1) double protonation of the cyclam ring takes place before protonation of the dansyl units; 2) the oligoethylene glycol chains do not interfere with protonation of the cyclam core and the dansyl units in the ground state, but affect the luminescence of the protonated dansyl units; 3) the first equivalent of metal ion is coordinated by the cyclam core; 4) the interaction of the resulting cyclam complex with the appended dansyl units depends on the nature of the metal ion; 5) coordination of metal ions by the dansyl units follows at high metal-ion concentrations; 6) the effect of the metal ion depends on the nature of the counterion. This example demonstrates that dendrimers may exhibit complete functionality resulting from the integration of the specific properties of their component units.

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Reference:
Metal catalyst and ligand design,
Ligand Template Strategies for Catalyst Encapsulation – NCBI