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 …
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 …
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 …
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 …
(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
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 …
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 …
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) …
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 …
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 …
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 …
ClN 2 O)+· Cl−(Q1), was synthesized via the reaction of quinolin-8-amine with 3 …