Bonding, Structure, and Stability of Clusters: Some Surprising Results from an Experimental and Theoretical Investigation in Gas Phase

Caetano, Melissa Soares; Ramalho, Teodorico C.; Vieira, Tales Giuliano; Gonçalves, Arlan da Silva; Mancini, Daiana T.; Cunha, Elaine F. F. da

doi:10.1155/2013/362894

Cited by 5 publications

(3 citation statements)

References 36 publications

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“…Although it is well known that the addition of sodium or other metal ions to analytes yield in a stabilization of the resulting cluster so that intense fragmentation reactions are prevented. 29,30 However, usually the CID processes yield even in these cases strong fragmentations. The investigations presented for ICG show that CID fails the produce strong and structural important fragments.…”

Section: Discussionmentioning

confidence: 99%

Indocyanine green MS/MS investigations using femtosecond laser-pulse photodissociation and collision-induced dissociation

Mitrofanov

Muskat

Grotemeyer

2017

Eur J Mass Spectrom (Chichester)

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The dissociation reactions of indocyanine green (also known as cardiogreen) have been studied in a Fourier-transform ion-cyclotron resonance mass spectrometer by the application of unimolecular, collision-induced dissociation and photodissociation using femtosecond laser pulses. Ions were prepared by electrospray ionization (ESI) in various solvents. Depending on the properties of the solvent mixture, the mono sodiated molecule could be measured through cation exchange in various compositions. Using a mixture of methanol/water/formic acid as solvent, protonated ions, formed by exchange of sodium, are predominantly observed. A mixture of isopropanol/formic acid leads to the addition of a further sodium cation to the molecule yielding an intense bi-sodiated ion signal. The photodissociation of the stored ions was achieved using pulses at a wavelength of 790 nm and approximately 150 fs pulse duration. The results show that only fs-photodissociation leads to the fragmentation of the different molecular structures, while in case of sodiated indocyanine green collision induced dissociation fails completely to observe any fragments. In all other investigated ion structures, the collision-induced-dissociation spectra show unspecified and little intense spectra. It is shown that fs-photodissociation mass spectrometry is the only method that leads to substance specific fragmentation for this sample. Furthermore, indocyanine green is known to form aggregation products. In the ion-cyclotron resonance experiment, the reactions of a dimeric cluster were also investigated. The necessary condition and the interference of the fragmentations with those of the monomer are discussed.

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Section: Discussionmentioning

confidence: 99%

Indocyanine green MS/MS investigations using femtosecond laser-pulse photodissociation and collision-induced dissociation

Mitrofanov

Muskat

Grotemeyer

2017

Eur J Mass Spectrom (Chichester)

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“…64 From the same laboratory, in another work, structures of bare and monohydrated complexes formed in the Pb(II)-Phe and Pb(II)-Glu systems in gas-phase were determined by IRMPD and computational methods. 75 In another work, the hydrated clusters of complexes formed by calcium ion and three different zwitterionic amino acids, Gly, Thr and Phe have been studied. Experiments showed that the binding order to the metal ions is Li þ WNa þ WK þ WRb þ , which is inversely related to the radii of the cations.…”

Section: Gas-phase and Theoretical Studiesmentioning

confidence: 99%

Metal complexes of amino acids and peptides

Farkas¹,

Sóvágó²

2014

Amino Acids, Peptides and Proteins

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“…In this line, molecular mechanics based methods involving docking studies and also molecular dynamics simulations are suitable tools to adjust ligands at target sites and to estimate interaction energy (affinity) [4]. Nowadays, that is a well-established technique applied to numerous cases [5,6]. Thus, the aim of this work is to investigate the interactions among the potential inhibitors and AChE by docking and molecular modeling techniques in order to contribute to the elucidation of their action mechanisms.…”

Section: Introductionmentioning

confidence: 99%

Molecular Modeling Studies of Piperidine Derivatives as New Acetylcholinesterase Inhibitors against Neurodegenerative Diseases

Cunha

Resende

França

et al. 2013

Journal of Chemistry

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Neurodegenerative disorders are related to the progressive loss of structure or function and, eventually, death of neurons. These processes are responsible for diseases like Parkinson's, Alzheimer's, and Huntington's, and the main molecular target for the drug design against these illnesses today is the enzyme acetylcholinesterase (AChE). Following this line, in the present work, we applied docking techniques to study some piperidine derivative inhibitors of AChE and further propose structures of six new AChE inhibitors as potential new drugs against neurodegenerative disorders. The best inhibitor proposed was submitted to additional molecular dynamics simulations steps.

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Bonding, Structure, and Stability of Clusters: Some Surprising Results from an Experimental and Theoretical Investigation in Gas Phase

Cited by 5 publications

References 36 publications

Indocyanine green MS/MS investigations using femtosecond laser-pulse photodissociation and collision-induced dissociation

Indocyanine green MS/MS investigations using femtosecond laser-pulse photodissociation and collision-induced dissociation

Metal complexes of amino acids and peptides

Molecular Modeling Studies of Piperidine Derivatives as New Acetylcholinesterase Inhibitors against Neurodegenerative Diseases

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