A conceptual DFT study of hydrazino peptides: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r)

Morell, Christophe; Hocquet, Alexandre; Grand, André; Jamart‐Grégoire, Brigitte

doi:10.1016/j.theochem.2007.10.014

Cited by 57 publications

(53 citation statements)

References 33 publications

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“…By applying a finite difference approximation to the previous expression, two definitions of Fukui functions depending on total electronic densities are obtained: Morell et al [28]- [34] have proposed a local reactivity descriptor (LRD) which is called the dual descriptor (DD)…”

Section: Resultsmentioning

confidence: 99%

Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation

Frau¹

2017

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Non-enzymatic glycation of proteins has been implicated as an important cause of the complications associated with diabetes and Alzheimer disease. It is well known that glycation involves the reactivity of, primarily, the ε -amino group of the lysines present in the protein. The immediate chemical environment of an amino group modulates the glycation reaction. In this work, several model helical peptides for protein glycation has been studied by resorting to QM:MM calculations through the ONIOM methodology. Some Conceptual DFT descriptors have been calculated that allowed the comparison of the chemical reactivity between the different model peptides in terms of the position of the Lys group and other spatially proximate amino acid residues.

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Section: Resultsmentioning

confidence: 99%

Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation

Frau¹

2017

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“…Applying the same ideas related to the KID procedure, the local reactivity descriptors can be expressed as follows: [24][25][26][27][28][29][30], nucleophilic Parr function: P − (r) � ρ rc s (r) [31,32], and electrophilic Parr function: P + (r) � ρ ra s (r) [31,32], where ρ N+1 (r), ρ N (r), and ρ N−1 (r) are the electronic densities at point r for the system with N + 1, N, and N − 1 electrons, respectively, and ρ rc s (r) and ρ ra s (r) are related to the atomic spin density (ASD) at the r atom of the radical cation or anion of a given molecule, respectively [33].…”

Section: Theoretical Backgroundmentioning

confidence: 99%

Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT

Frau

2018

Journal of Chemistry

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is study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity of the M8 intermediate melanoidin pigment in the presence of water and dioxane. e preference of the active sites pertinent to radical, nucleophilic, and electrophilic attacks is made through linking them with the electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed dual descriptor which are chemical reactivity descriptors that arise from conceptual density functional theory. e study confirmed the results from previous works showing that the MN12SX density functional is the most appropriate in predicting the chemical reactivity of this molecule in both solvents.

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“…Morell et al [4,[32][33][34][35][36][37] have proposed a local reactivity descriptor (LRD) which is called the dual descriptor (DD) f(2)(r) ≡ ∆f(r). Mathematically it is defined in terms of the derivative of the Fukui function, f(r) [3], with respect to the number of electrons, N. The definition of f(2)(r) is shown as indicated by Morell et al [32,33]: The dual descriptor can also be condensed through an appropriate integration within the kth-atomic domain Ωk:…”

Section: Theoretical Backgroundmentioning

confidence: 99%

A Theoretical Study of the Chemical Reactivity of Neohesperidin Dihydrochalcone Through Conceptual DFT Descriptors

Glossman‐Mitnik¹,

Fraua²,

Muñoz³

et al. 2017

SDRP-JCCMM

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ABSTRACT:The Minnesota family of density functionals has been assessed for the calcula-tion of the molecular structure and properties of Neohesperidin Dihydrochalcone (NHDC) that can be an interesting sweetener with potential to act as inhibitors of the nonenzimatic glycation of amino acids and proteins, both acting as antioxidant and perhaps as chelating agents for metallic ions, like Cu, Al and Fe. The chemical reactivity descriptors have been calculated through Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices and the dual descriptor f(2)(r). A comparison between the descriptors calculated through vertical energy values and those arising from the "Koopmans' theorem in DFT" approximation have been performed in order to check for the validity of the last procedure and the accuracy of the studied density functionals.

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A conceptual DFT study of hydrazino peptides: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r)

Cited by 57 publications

References 33 publications

Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation

Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation

Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT

A Theoretical Study of the Chemical Reactivity of Neohesperidin Dihydrochalcone Through Conceptual DFT Descriptors

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