Effect of aluminum vacancies on the H2O2 or H2O interaction with a gamma‐AlOOH surface. A solid‐state DFT study

Medvedev, Alexander G.; Mikhaylov, Alexey A.; Chernyshov, Ivan Yu.; Vener, Mikhail V.; Lev, Ovadia; Prikhodchenko, Petr V.

doi:10.1002/qua.25920

Cited by 16 publications

(6 citation statements)

References 94 publications

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“…We would like to call for caution about possible cross-reactions between AH and H 2 O 2 used as positive control. Indeed, AH could adsorb H 2 O 2 limiting its oxidative capacity in living cells 58 and our results consistently suggested that AH could limit H 2 O 2 induced ROS production.…”

Section: Discussionsupporting

confidence: 79%

Advances on the early cellular events occurring upon exposure of human macrophages to aluminum oxyhydroxide adjuvant

Masson

Badran

Domdom

et al. 2023

Sci Rep

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Aluminum compounds are the most widely used adjuvants in veterinary and human vaccines. Despite almost a century of use and substantial advances made in recent decades about their fate and biological effects, the exact mechanism of their action has been continuously debated, from the initial “depot-theory” to the direct immune system stimulation, and remains elusive. Here we investigated the early in vitro response of primary human PBMCs obtained from healthy individuals to aluminum oxyhydroxide (the most commonly used adjuvant) and a whole vaccine, in terms of internalization, conventional and non-conventional autophagy pathways, inflammation, ROS production, and mitochondrial metabolism. During the first four hours of contact, aluminum oxyhydroxide particles, with or without adsorbed vaccine antigen, (1) were quickly recognized and internalized by immune cells; (2) increased and balanced two cellular clearance mechanisms, i.e. canonical autophagy and LC3-associated phagocytosis; (3) induced an inflammatory response with TNF-α production as an early event; (4) and altered mitochondrial metabolism as assessed by both decreased maximal oxygen consumption and reduced mitochondrial reserve, thus potentially limiting further adaptation to other energetic requests. Further studies should consider a multisystemic approach of the cellular adjuvant mechanism involving interconnections between clearance mechanism, inflammatory response and mitochondrial respiration.

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Section: Discussionsupporting

confidence: 79%

Advances on the early cellular events occurring upon exposure of human macrophages to aluminum oxyhydroxide adjuvant

Masson

Badran

Domdom

et al. 2023

Sci Rep

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“…The enthalpies of H-bonds formed by H 2 O 2 as a proton donor turned out to be higher or comparable with the values of the corresponding H-bonds formed by H 2 O [ 15 , 32 , 43 ]. In the case of H-bonds formed by H 2 O 2 and H 2 O as a proton acceptor, the picture is reversed.…”

Section: Resultsmentioning

confidence: 92%

Comparison of Proton Acceptor and Proton Donor Properties of H2O and H2O2 in Organic Crystals of Drug-like Compounds: Peroxosolvates vs. Crystallohydrates

et al. 2022

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Two new peroxosolvates of drug-like compounds were synthesized and studied by a combination of X-ray crystallographic, Raman spectroscopic methods, and periodic DFT computations. The enthalpies of H-bonds formed by hydrogen peroxide (H2O2) as a donor and an acceptor of protons were compared with the enthalpies of analogous H-bonds formed by water (H2O) in isomorphic (isostructural) hydrates. The enthalpies of H-bonds formed by H2O2 as a proton donor turned out to be higher than the values of the corresponding H-bonds formed by H2O. In the case of H2O2 as a proton acceptor in H-bonds, the ratio appeared reversed. The neutral O∙∙∙H-O/O∙∙∙H-N bonds formed by the lone electron pair of the oxygen atom of water were the strongest H-bonds in the considered crystals. In the paper, it was found out that the low-frequency Raman spectra of isomorphous crystalline hydrate and peroxosolvate of N-(5-Nitro-2-furfurylidene)-1-aminohydantoin are similar. As for the isostructural hydrate and peroxosolvate of the salt of protonated 2-amino-nicotinic acid and maleic acid monoanion, the Raman spectra are different.

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“…Comparison of enthalpies/energies of intermolecular H-bonds in crystals of organic molecules, in particular, crystalline peroxosolvates, obtained using approximations (1), (2), and (3) was carried out in a number of papers [13,[144][145][146]. Significant differences in the calculated values are observed only for short (strong) H-bonds [147], which are caused by the contribution of the covalent component to the energy of these bonds [148,149].…”

Section: The Energies Of Intermolecular Interactions Of H 2 O 2 In Organic Crystals: Calculations By the Kohn-sham Methods With Periodic mentioning

confidence: 99%

Crystalline Peroxosolvates: Nature of the Coformer, Hydrogen-Bonded Networks and Clusters, Intermolecular Interactions

et al. 2020

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Despite the technological importance of urea perhydrate (percarbamide) and sodium percarbonate, and the growing technological attention to solid forms of peroxide, fewer than 45 peroxosolvates were known by 2000. However, recent advances in X-ray diffractometers more than tripled the number of structurally characterized peroxosolvates over the last 20 years, and even more so, allowed energetic interpretation and gleaning deeper insight into peroxosolvate stability. To date, 134 crystalline peroxosolvates have been structurally resolved providing sufficient insight to justify a first review article on the subject. In the first chapter of the review, a comprehensive analysis of the structural databases is carried out revealing the nature of the co-former in crystalline peroxosolvates. In the majority of cases, the coformers can be classified into three groups: (1) salts of inorganic and carboxylic acids; (2) amino acids, peptides, and related zwitterions; and (3) molecular compounds with a lone electron pair on nitrogen and/or oxygen atoms. The second chapter of the review is devoted to H-bonding in peroxosolvates. The database search and energy statistics revealed the importance of intermolecular hydrogen bonds (H-bonds) which play a structure-directing role in the considered crystals. H2O2 always forms two H-bonds as a proton donor, the energy of which is higher than the energy of analogous H-bonds existing in isostructural crystalline hydrates. This phenomenon is due to the higher acidity of H2O2 compared to water and the conformational mobility of H2O2. The dihedral angle H-O-O-H varies from 20 to 180° in crystalline peroxosolvates. As a result, infinite H-bonded 1D chain clusters are formed, consisting of H2O2 molecules, H2O2 and water molecules, and H2O2 and halogen anions. H2O2 can form up to four H-bonds as a proton acceptor. The third chapter of the review is devoted to energetic computations and in particular density functional theory with periodic boundary conditions. The approaches are considered in detail, allowing one to obtain the H-bond energies in crystals. DFT computations provide deeper insight into the stability of peroxosolvates and explain why percarbamide and sodium percarbonate are stable to H2O2/H2O isomorphic transformations. The review ends with a description of the main modern trends in the synthesis of crystalline peroxosolvates, in particular, the production of peroxosolvates of high-energy compounds and mixed pharmaceutical forms with antiseptic and analgesic effects.

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Effect of aluminum vacancies on the H₂O₂ or H₂O interaction with a gamma‐AlOOH surface. A solid‐state DFT study

Cited by 16 publications

References 94 publications

Advances on the early cellular events occurring upon exposure of human macrophages to aluminum oxyhydroxide adjuvant

Advances on the early cellular events occurring upon exposure of human macrophages to aluminum oxyhydroxide adjuvant

Comparison of Proton Acceptor and Proton Donor Properties of H2O and H2O2 in Organic Crystals of Drug-like Compounds: Peroxosolvates vs. Crystallohydrates

Crystalline Peroxosolvates: Nature of the Coformer, Hydrogen-Bonded Networks and Clusters, Intermolecular Interactions

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