Covalent modifiers: A chemical perspective on the reactivity of α, β-unsaturated carbonyls with thiols via hetero-Michael addition reactions

PA Jackson, JC Widen, DA Harki… - Journal of medicinal …, 2017 - ACS Publications
Although Michael acceptors display a potent and broad spectrum of bioactivity, they have
largely been ignored in drug discovery because of their presumed indiscriminate reactivity …

On the applicability of local softness and hardness

M Torrent-Sucarrat, F De Proft, PW Ayers… - Physical Chemistry …, 2010 - pubs.rsc.org
Global hardness and softness and the associated hard/soft acid/base (HSAB) principle have
been used to explain many experimental observed reactivity patterns and these concepts …

Effect of pH on the reaction between naringenin and methylglyoxal: A kinetic study

H Zhu, MM Poojary, ML Andersen, MN Lund - Food chemistry, 2019 - Elsevier
Methylglyoxal (MGO) is a highly reactive ɑ-dicarbonyl compound that may adversely impact
food quality and human health by modifying proteins. The kinetics of the reaction of …

Bis-TTF-Ge derivatives: promising linear and nonlinear optical properties, a theoretical investigation

D Kamli, D Hannachi, D Samsar… - New Journal of …, 2023 - pubs.rsc.org
In this work, based on bis (tetrathiafulvalenyldithio)-germane (bis-TTF-Ge), 37 compounds
(denoted T0–T36) are designed by the introduction of donor and acceptor groups at different …

[HTML][HTML] Predicting the reaction rates between flavonoids and methylglyoxal by combining molecular properties and machine learning

H Zhu, J Liu, ML Andersen, GHJ Peters, MN Lund - Food Bioscience, 2023 - Elsevier
The kinetics of the reaction between methylglyoxal (MGO) and epigallocatechin gallate have
been investigated at pH 7.4 and 37° C, and the kinetic data were combined with previously …

Reactivity of the carbon–carbon double bond towards nucleophilic additions. A DFT analysis

LR Domingo, P Pérez, R Contreras - Tetrahedron, 2004 - Elsevier
The global and local electrophilicity indexes have been used to characterize the reactivity
pattern of the C C double bond towards nucleophilic addition reactions. A wide family of …

Synthesis, XRD/HSA-interactions, biological activity, optical and nonlinear optical responses studies of new pyran derivative

AA Yahiaoui, N Ghichi, D Hannachi… - Journal of Molecular …, 2022 - Elsevier
The novel 4H-pyran namely 2-Amino-6, 6-diméthyl-5-oxo-4-(4-méthoxyphenyl)-5, 6, 7, 8-
tetrahydro-4H-benzopyran-3-carbonitrile (HL1) and 2-Amino-6, 6-diméthyl-5-oxo-4-(phenyl) …

Exploring the antioxidant activity of thiaflavan compounds: a quantum chemical study

D Hannachi, NEH Amrane, L Merzoud… - New Journal of …, 2021 - pubs.rsc.org
Density functional theory calculations at the B3LYP level are performed to theoretically
investigate the antioxidant properties of 30 thiaflavan compounds. The main theoretical …

Utility of the hard/soft acid− base principle via the fukui function in biological systems

J Faver, KM Merz Jr - Journal of chemical theory and computation, 2010 - ACS Publications
The hard/soft acid− base (HSAB) principle has long been known to be an excellent predictor
of chemical reactivity. The Fukui function, a reactivity descriptor from conceptual density …

The Crystal Structure, Hirshfeld Surface interactions, optical/Nonlinear Optical properties and evaluation of the antioxidant activity of 8-(3-chloropropanamido) quinolin …

N Ghichi, A Djedouani, D Hannachi, C Bensouici… - Journal of Molecular …, 2023 - Elsevier
Abstract The title compound, 8-(3-chloropropanamido) quinolin-1-ium chloride,(C 12 H 11
ClN 2 O)+· Cl−(Q1), was synthesized via the reaction of quinolin-8-amine with 3 …