A Comparative Study of the Glycating Power of Simple Carbohydrates in the Maillard Reaction by Means of Conceptual DFT Descriptors
Juan Frau, Daniel Glossman-Mitnik
Current Journal of Applied Science and Technology · pp. 1–12 · Published 17 May 2017
10.9734/BJAST/2017/32795Abstract
This study features an assessment of multiple density functionals in calculating the molecular structures and inherent properties in simple carbohydrates participating in nonenzymatic glycation involving amino acids and proteins in Maillard reactions. Calculations of chemical reactivity descriptors is attained in each molecular system using Conceptual DFT. A cross-sectional comparison of results obtained through ∆SCF procedure is attained to check for accuracy and validity of the density functional in “Koopmans in DFT" (KID) procedure. The Fukui function indices and condensed dual descriptor ∆f(r) are used to examine the active sites where nucleophilic and electrophilic attacks occur. The assessment identifies several relationships involving glycating power and reactivity descriptors. The latter are found capable for predicting glycating behavior in complex carbohydrates.
Cited by 7
Juan Frau, Daniel Glossman-Mitnik · Frontiers in Chemistry · 2018
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik · 2023
Enrique A. Del Vigo, Carlos A. Stortz, Carla Marino · Tetrahedron · 2020
Juan Frau, Daniel Glossman-Mitnik · Journal of Molecular Modeling · 2018
Juan Frau, Daniel Glossman-Mitnik · Theoretical Chemistry Accounts · 2018
Kalaiarasi N., Manivarman S. · Journal of new developments in Chemistry · 2017
Juan Frau, Daniel Glossman-Mitnik · Molecules · 2018
Related research
- Participation of Phosphorylated Analogues of Nitroethene in Diels–Alder Reactions with Anthracene: A Molecular Electron Density Theory Study and Mechanistic Aspect — shares topic coverage
- On the Question of Zwitterionic Intermediates in the [3+2] Cycloaddition Reactions: A Critical Review — shares topic coverage
- On the Mechanism of the Synthesis of Nitrofunctionalised Δ2-Pyrazolines via [3+2] Cycloaddition Reactions between α-EWG-Activated Nitroethenes and Nitrylimine TAC Systems — shares topic coverage
- Diels–Alder Polar Reactions of Azaheterocycles: A Theoretical and Experimental Study — shares topic coverage
- Synthesis and Theoretical Studies of Aromatic Azaborines — shares topic coverage
Article metrics
Real usage data collected on this platform.
35
Page views
0
PDF downloads
3
Outbound clicks
7
Citations
Views over time
Views by country
Approximate, from request IP at view time — not citizenship or institution. Countries with fewer than 5 views are grouped as "Other".
Traffic sources
Referring site, by host.
Views and downloads exclude known bots/crawlers. Citations combines this platform's own DOI-resolved index with each external source's own reported total — see Cited by above for individually listed citing works. Last refreshed 0 seconds ago.