Theoretical and experimental <sup>13</sup>C and <sup>15</sup>N NMR investigation of guanylhydrazones in solution

Martins, Tales Leandro Costa; Ramalho, Teodorico C.; Figueroa‐Villar, José Daniel; Flores, Alex F. C.; Pereira, Cláudio M. P.

doi:10.1002/mrc.1299

Cited by 42 publications

(17 citation statements)

References 39 publications

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“…Martins et al [208] compared PCM with sequential molecular dynamics/quantum mechanics methodology (S-MD/QM) for calculating the 13 C and 15 N NMR chemical shifts of guanylhydrazones. In the DFT-PCM approach, the geometries were optimized with the B3LYP/6-311G** method using PCM.…”

Section: Solvent Effectsmentioning

confidence: 99%

15N NMR Spectroscopy in Structural Analysis: An Update (2001 - 2005)

Marek¹,

Lyčka²,

Kolehmainen³

et al. 2007

COC

128

109

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Since our previous review article (Curr. Org. Chem. 2002, 6, 35), significant improvements and an array of 15 N NMR applications in structural analysis have been published. This report aims to update coverage of improvements in methodology and various types of applications published over the period 2001 -2005. Substantial progress in cryogenic probe technology and the commercial availability of cryoprobes have facilitated the measurement of 15 N NMR parameters.The number of solid-state applications has increased significantly during the past few years. In contrast to our previous review, this article covers 15 N solid-state studies. The 15 N NMR chemical shifts of organic molecules are routinely measured by using cross-polarization magic-angle spinning (CP/MAS) techniques. The principal values of the chemical shift tensors can also be determined. 1 H-15 N and 2 H-15 N distance measurements made by means of 1 H detection are currently used in NMR crystallography.User friendly quantum chemical programs allow for the routine calculation of 15 N chemical shielding and indirect spinspin coupling constants, especially using density functional theory (DFT).Applications of 15 N NMR spectroscopy in various fields of chemistry are summarized here. Major sections represent tautomerism, complexation, protonation, and hydrogen bonding. The other topics comprise N-alkylation, N-oxidation, regioisomerism, and changes in configuration or conformation.

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Section: Solvent Effectsmentioning

confidence: 99%

15N NMR Spectroscopy in Structural Analysis: An Update (2001 - 2005)

Marek¹,

Lyčka²,

Kolehmainen³

et al. 2007

COC

128

109

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“…The results were analyzed through the VMD ® program (version 1.9.2, University of Illinois at Urbana-Champaign, Champaign, IL, USA) [ 39 ] and Discovery Studio ® 3.5 (Accelrys, San Diego, CA, USA). The total energy, RMSD, and hydrogen bond graphs were generated to analyze the results through the Origin ® program (Version 3.5.0, Accelrys Software Inc., San Diego, CA, USA) [ 40 , 41 , 42 , 43 ].…”

Section: Methodsmentioning

confidence: 99%

Can Inhibitors of Snake Venom Phospholipases A2 Lead to New Insights into Anti-Inflammatory Therapy in Humans? A Theoretical Study

Sales

Marcussi

Cunha

et al. 2017

Toxins

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Human phospholipase A2 (hPLA2) of the IIA group (HGIIA) catalyzes the hydrolysis of membrane phospholipids, producing arachidonic acid and originating potent inflammatory mediators. Therefore, molecules that can inhibit this enzyme are a source of potential anti-inflammatory drugs, with different action mechanisms of known anti-inflammatory agents. For the study and development of new anti-inflammatory drugs with this action mechanism, snake venom PLA2 (svPLA2) can be employed, since the svPLA2 has high similarity with the human PLA2 HGIIA. Despite the high similarity between these secretory PLA2s, it is still not clear if these toxins can really be employed as an experimental model to predict the interactions that occur with the human PLA2 HGIIA and its inhibitors. Thus, the present study aims to compare and evaluate, by means of theoretical calculations, docking and molecular dynamics simulations, as well as experimental studies, the interactions of human PLA2 HGIIA and two svPLA2s, Bothrops toxin II and Crotoxin B (BthTX-II and CB, respectively). Our theoretical findings corroborate experimental data and point out that the human PLA2 HGIIA and svPLA2 BthTX-II lead to similar interactions with the studied compounds. From our results, the svPLA2 BthTX-II can be used as an experimental model for the development of anti-inflammatory drugs for therapy in humans.

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“…Some highly lipophilic OPs deposit in adipose tissues and are gradually released over several days after exposure. Some works have been performed to employ the enzymatic biodegradation of these compounds by using different degrading enzymes [34][35][36][37][38][39][40]. Along with OP, the carbamates (Figure 4) stand for the major class of insecticides involved in poisoning.…”

Section: Ache Inhibition Processesmentioning

confidence: 99%

Trends in the Recent Patent Literature on Cholinesterase Reactivators (2016–2019)

et al. 2020

Self Cite

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Acetylcholinesterase (AChE) is the key enzyme responsible for deactivating the ACh neurotransmitter. Irreversible or prolonged inhibition of AChE, therefore, elevates synaptic ACh leading to serious central and peripheral adverse effects which fall under the cholinergic syndrome spectra. To combat the toxic effects of some AChEI, such as organophosphorus (OP) nerve agents, many compounds with reactivator effects have been developed. Within the most outstanding reactivators, the substances denominated oximes stand out, showing good performance for reactivating AChE and restoring the normal synaptic acetylcholine (ACh) levels. This review was developed with the purpose of covering the new advances in AChE reactivation. Over the past years, researchers worldwide have made efforts to identify and develop novel active molecules. These researches have been moving farther into the search for novel agents that possess better effectiveness of reactivation and broad-spectrum reactivation against diverse OP agents. In addition, the discovery of ways to restore AChE in the aged form is also of great importance. This review will allow us to evaluate the major advances made in the discovery of new acetylcholinesterase reactivators by reviewing all patents published between 2016 and 2019. This is an important step in continuing this remarkable research so that new studies can begin.

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Theoretical and experimental ¹³C and ¹⁵N NMR investigation of guanylhydrazones in solution

Cited by 42 publications

References 39 publications

15N NMR Spectroscopy in Structural Analysis: An Update (2001 - 2005)

15N NMR Spectroscopy in Structural Analysis: An Update (2001 - 2005)

Can Inhibitors of Snake Venom Phospholipases A2 Lead to New Insights into Anti-Inflammatory Therapy in Humans? A Theoretical Study

Trends in the Recent Patent Literature on Cholinesterase Reactivators (2016–2019)

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Theoretical and experimental 13C and 15N NMR investigation of guanylhydrazones in solution

Cited by 42 publications

References 39 publications

15N NMR Spectroscopy in Structural Analysis: An Update (2001 - 2005)

15N NMR Spectroscopy in Structural Analysis: An Update (2001 - 2005)

Can Inhibitors of Snake Venom Phospholipases A2 Lead to New Insights into Anti-Inflammatory Therapy in Humans? A Theoretical Study

Trends in the Recent Patent Literature on Cholinesterase Reactivators (2016–2019)

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Theoretical and experimental ¹³C and ¹⁵N NMR investigation of guanylhydrazones in solution