An overview of the density functional theory on antioxidant bioactivity predictive feasibilities: insights from natural antioxidant products
Antioxidants play a crucial role in protecting biological systems from oxidative stress, which
is implicated in a wide range of diseases. Computational methods have become …
is implicated in a wide range of diseases. Computational methods have become …
Synthesis, structural, molecular docking, DFT, vibrational spectroscopy, HOMO-LUMO, MEP exploration, antibacterial and antifungal activity of new Fe (III), Co (II) and …
A Abdou - Journal of Molecular Structure, 2022 - Elsevier
Abstract Three new FeLphen, CoLphen and NiLphen hetero-ligand were synthesized,
characterized and theoretically investigated. The new complexes were based on …
characterized and theoretically investigated. The new complexes were based on …
New phosphinic and phosphonic acids: Synthesis, antidiabetic, anti-Alzheimer, antioxidant activity, DFT study and SARS-CoV-2 inhibition
Two new α-aminophosphinic (A) and α-aminophosphonic (B) acids were synthesized
through a one-pot three-component reaction with good yields of 89% and 85%, respectively …
through a one-pot three-component reaction with good yields of 89% and 85%, respectively …
New thiophene-derived α-aminophosphonic acids: Synthesis under microwave irradiations, antioxidant and antifungal activities, DFT investigations and SARS-CoV-2 …
Four new α-aminophosphonic acids containing thiophene ring have been synthesized using
simple, neat and catalyst-free conditions, more convenient and eco-friendly method under …
simple, neat and catalyst-free conditions, more convenient and eco-friendly method under …
Synthesis, spectral characterization, DFT and in silico ADME studies of the novel pyrido [1, 2-a] benzimidazoles and pyrazolo [3, 4-b] pyridines
AS Badran, MA Ibrahim - Journal of Molecular Structure, 2023 - Elsevier
The chemical behavior of 3-substituted-6, 8-dimethylchromones 1-3 was studied towards
two selected nucleophiles namely 1H-benzimidazol-2-ylacetonitrile (R1) and 5-amino-2, 4 …
two selected nucleophiles namely 1H-benzimidazol-2-ylacetonitrile (R1) and 5-amino-2, 4 …
New aromatic hydrazones: Synthesis, structural analysis, DFT study, biological activity, ADME-T properties and in silico evaluation of their inhibition of SAS-CoV-2 …
L Adjissi, N Chafai, K Benbouguerra, I Kirouani… - Journal of Molecular …, 2023 - Elsevier
Three new hydrazones namely:(2E)-1-(4-methylphenyl-2-[(thiophen-2-yl) methylidene]
hydrazine (HZ-1),(2E)-1-(4-methylphenyl)-2-[(thiophen-3yl) methylidene] hydrazine (HZ-2) …
hydrazine (HZ-1),(2E)-1-(4-methylphenyl)-2-[(thiophen-3yl) methylidene] hydrazine (HZ-2) …
Antioxidant activity of new synthesized imine and its corresponding α-aminophosphonic acid: Experimental and theoretical evaluation
A Schiff base (I1) and its corresponding α-aminophosphonic acid (P1) were synthesized
using a simple and rapid preparation method and with a chemical yield of up to 75% and …
using a simple and rapid preparation method and with a chemical yield of up to 75% and …
Synthesis, enzyme inhibition and molecular docking studies of pyrazolo [1, 5-a][1, 3, 5] triazine derivatives as potential antioxidant agents
We developed and produced a series of pyrazolo [1, 5-a][1, 3, 5] triazine derivatives (5a-l) in
three stages using condensation, intramolecular ring annulation, and acylation processes …
three stages using condensation, intramolecular ring annulation, and acylation processes …
Antioxidant activates of new carbohydrate based gallate derivatives: A DFT study
S Molaei, AD Tehrani, H Shamlouei - Journal of Molecular Liquids, 2023 - Elsevier
Biocompatibility, biodegradability, low-cost and rich chemistry of carbohydrates is among the
most important features that make them promising materials for biomedical applications …
most important features that make them promising materials for biomedical applications …
Synthesis, characterization, DFT, antioxidant, antibacterial, pharmacokinetics and inhibition of SARS-CoV-2 main protease of some heterocyclic hydrazones
L Adjissi, N Chafai, K Benbouguerra, I Kirouani… - Journal of Molecular …, 2022 - Elsevier
Three hydrazone derivatives have been synthesized using condensation reaction of 4-
hydrazinylbenzoic acid with three aromatic aldehydes namely: thiophene-2-carbaldehyde …
hydrazinylbenzoic acid with three aromatic aldehydes namely: thiophene-2-carbaldehyde …