Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications

González, María José; Giménez, Xavier; Bofill, Josep María

doi:10.1002/jcc.20729

Cited by 16 publications

(9 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Following the MI, the restoration of oxygen causes ischemic reperfusion injury that results in inflammatory response. This inflammation determines the acute MI size and subsequent post-MI adverse effects [6,[31][32][33]. Studies suggest that the level of proinflammatory cytokines, for instance, TNF-α and IL-6, was found to be elevated in acute MI patients [33][34][35].…”

Section: Discussionmentioning

confidence: 99%

See 1 more Smart Citation

Protective Effect of Sciadopitysin against Isoproternol-Induced Myocardial Infarction in Rats

Cai

Liu

2019

Pharmacology

View full text Add to dashboard Cite

The current study enumerates the beneficial role of sciadopitysin (SDN) against isoproternol (ISO)-induced myocardial infarction (MI) in rats. The MI was experimentally induced via subcutaneous injection of ISO in experimental rats. SDN showed to prevent myocardial necrosis via reducing the levels of creatine kinase-MB and lactate dehydrogenase activities. It also showed to improve myocardial ability and decrease infarct volume. The level of cardiac-specific troponin-T (Tn-T), tumor necrosis factor-α and interleukin-6 were showed to be declined in SDN-treated group as determined by ELISA analysis. At the tested dose, SDN causes reduction in oxidative stress via enhancing the levels of glutathione peroxidase and superoxide dismutase, while reducing the level of myeloperoxidase and malondialdehyde. Cardiac histological changes were observed via hematoxylin and eosin staining along with cardiac function after preand post administration of SDN. In western blot analysis, SDN showed significant downregulation of cleaved caspase-3 and Bax, whereas Bcl-2 expression was found to be significantly elevated in dose-dependent manner.

show abstract

Section: Discussionmentioning

confidence: 99%

“…Among cardiovascular diseases, myocardial infarction (MI) is the major cause of morbidity and mortality. This is a condition in which cardiac tissues is not getting enough blood and thus deprived of oxygen [4][5][6]. This initiates cascade of unexpected biochemical and metabolic alteration within the myocardial tissue [7,8].…”

Section: Introductionmentioning

confidence: 99%

Protective Effect of Sciadopitysin against Isoproternol-Induced Myocardial Infarction in Rats

Cai

Liu

2019

Pharmacology

View full text Add to dashboard Cite

show abstract

“…Accordingly, universal force field (UFF) is used for modeling the energetics and interactions of systems [ 33 ]. Force switching (fsw) and shifting (fsh) functions were applied to the 6–12 Lennard-Jones potential (LJ) and columbic interactions, respectively [ 34 , 35 , 36 ]. It is important to note here that due to the large variations of LJ

and

pairs that have been reported in the literature for C and H, a comparative study between pairs from different sources on the PPV monomer is performed.…”

Section: Methodsmentioning

confidence: 99%

Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach

et al. 2020

View full text Add to dashboard Cite

This study is meant to address the understanding of the interactions between poly para-phenylene vinylene (PPV) oligomers, graphene and single-walled carbon nanotubes (SWCNT). To this end, the binding energies of the PPV oligomers with graphene and SWCNTs were investigated. Calculations are performed and the parameters related to van der Waal vdW interactions are discussed to achieve and confirm the crystallization of oligomers of PPV into herringbone (HB) structure arrangement, which is known to be the most stable conformation at 300 K. Finally, the interfacial interactions between crystal PPV, graphene and SWCNT are carried out. According to the results, the intramolecular potential energies of PPV chains are found to increase linearly with each extending PPV monomer unit by approximately 50 kcal/mol. Moreover, the interfacial interaction properties analysis using radial distribution functions (RDFs) for PPV-graphene and PPV-SWCNT show significant disordering of the arrangement of molecules, which is more pronounced for PPV-SWCNT than that in PPV-graphene. The radius of gyration (Rg) profiles show a net decrease of ∼−0.8, for PPV-graphene with different surface coverage, and, a net increase of ∼+0.6, for PPV-SWCNT; meaning that, the binding between PPV-graphene is much stronger than with PPV-SWCNT.

show abstract

“…Crystallized water molecules were removed from the peroxidase structure and the oxygen–iron distance was reduced in order to reflect the existence of the compound II state rather than the reduced state of the peroxidase active centre containing complexed water. The docking of substrates was performed using AutodockVina 70 . Solvent accessible substrate surface areas in the substrate-enzyme complexes were estimated from the docked structures that exhibited the best energy score when using the MSMS method 71 , implemented into USCF Chimera 72 .…”

Section: Methodsmentioning

confidence: 99%

Consecutive Marcus Electron and Proton Transfer in Heme Peroxidase Compound II-Catalysed Oxidation Revealed by Arrhenius Plots

Laurynėnas

Butkevičius

Dagys

et al. 2019

Sci Rep

View full text Add to dashboard Cite

Electron and proton transfer reactions in enzymes are enigmatic and have attracted a great deal of theoretical, experimental, and practical attention. The oxidoreductases provide model systems for testing theoretical predictions, applying experimental techniques to gain insight into catalytic mechanisms, and creating industrially important bio(electro)conversion processes. Most previous and ongoing research on enzymatic electron transfer has exploited a theoretically and practically sound but limited approach that uses a series of structurally similar (“homologous”) substrates, measures reaction rate constants and Gibbs free energies of reactions, and analyses trends predicted by electron transfer theory. This approach, proposed half a century ago, is based on a hitherto unproved hypothesis that pre-exponential factors of rate constants are similar for homologous substrates. Here, we propose a novel approach to investigating electron and proton transfer catalysed by oxidoreductases. We demonstrate the validity of this new approach for elucidating the kinetics of oxidation of “non-homologous” substrates catalysed by compound II of Coprinopsis cinerea and Armoracia rusticana peroxidases. This study – using the Marcus theory – demonstrates that reactions are not only limited by electron transfer, but a proton is transferred after the electron transfer event and thus both events control the reaction rate of peroxidase-catalysed oxidation of substrates.

show abstract

Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications

Cited by 16 publications

References 30 publications

Protective Effect of Sciadopitysin against Isoproternol-Induced Myocardial Infarction in Rats

Protective Effect of Sciadopitysin against Isoproternol-Induced Myocardial Infarction in Rats

Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach

Consecutive Marcus Electron and Proton Transfer in Heme Peroxidase Compound II-Catalysed Oxidation Revealed by Arrhenius Plots

Contact Info

Product

Resources

About