Experimental and theoretical studies of pyrazole-4-carbaldehyde derivatives by X-ray crystallography, DFT, molecular docking, and molecular dynamics simulation

F Abdulaziz, A Jamal, MSH Faizi… - Journal of Molecular …, 2025 - Elsevier
Nitrogen-containing heterocycles play a crucial role in drug design and discovery. Pyrazole
derivatives have garnered attention due to their unique and intriguing features. This study …

Synthesis, experimental and theoretical studies of sesquiterpenic thiosemicarbazone and semicarbazone as organic corrosion inhibitors for stainless steel 321 in …

A Bimoussa, Y Koumya, A Oubella, Y Kaddouri… - Journal of Molecular …, 2022 - Elsevier
In this work, the compounds thiosemicarbazone and semicarbazone sesquiterpene (TSC
and SMC, respectively) were synthesized from sesquiterpene α, β-unsaturated ketone and …

Synthesis, characterization, reaction mechanism prediction and biological study of mono, bis and tetrakis pyrazole derivatives against Fusarium oxysporum f. sp …

Y Kaddouri, F Abrigach, S Ouahhoud, R Benabbes… - Bioorganic …, 2021 - Elsevier
Twelve heterocyclic compounds were prepared using the condensation of hydroxymethanol
pyrazole derivatives with different primary aminesas example 2-aminothiazole and 1 …

Mono-Alkylated Ligands Based on Pyrazole and Triazole Derivatives Tested Against Fusarium oxysporum f. sp. albedinis: Synthesis, Characterization, DFT, and …

Y Kaddouri, F Abrigach, S Ouahhoud… - Frontiers in …, 2020 - frontiersin.org
Twelve recent compounds, incorporating several heterocyclic moieties such as pyrazole,
thiazole, triazole, and benzotriazole, made in excellent yield up to 37–99.6%. They were …

New N-alkylated heterocyclic compounds as prospective NDM1 inhibitors: Investigation of in vitro and in silico properties

Y Kaddouri, B Bouchal, F Abrigach, M El Kodadi… - Pharmaceuticals, 2022 - mdpi.com
A new family of pyrazole-based compounds (1–15) was synthesized and characterized
using different physicochemical analyses, such as FTIR, UV-Visible, 1H, 13C NMR, and …

Synthesis of asymmetric pyrazoline derivatives from phenylthiophenechalcones; DFT mechanistic study

A Aboelnaga, E Mansour, HA Ahmed… - Journal of the Korean …, 2021 - koreascience.kr
Abstract New phenylthiophenechalcones, 1-(biphenyl-4-yl)-3-(5-phenylthiophen-2-yl) prop-
2-en-1-one (3a) and 3-(5-phenylthiophen-2-yl)-1-(4-(piperidin-1-yl) phenyl) prop-2-en-1-one …

Synthesis, Molecular Docking, MEP and SAR Analysis, ADME‐Tox Predictions, and Antimicrobial Evaluation of Novel Mono‐and Tetra‐Alkylated Pyrazole and …

Y Kaddouri, B Bouchal, F Abrigach… - Journal of …, 2021 - Wiley Online Library
Newly synthesized compounds of N‐alkylated heterocyclic compounds were prepared by
condensation of amine with alcohol which undergoes a reaction of SN2. These newly …

Spectroscopic and electrochemical study of biomimetic catecholase and phenoxazinone synthase activities of in situ complexes bearing pyrazolic ligands

ME Boutaybi, A Mouadili, A Oussaid… - Journal of the Iranian …, 2023 - Springer
In situ complexes, arising from six ligands based on pyrazol (L1-L6): N, N-bis ((3, 5-dimethyl-
1H-pyrazol-1-yl) methyl)-4-fluoroaniline (L1); 5-chloro-N-((3, 5-dimethyl-1H-pyrazol-1-yl) …

Delving into 5-Amino-3-(4-chlorophenyl)-1-isonicotinoyl-2, 3-dihydro-1H-pyrazole-4-carbonitrile ligand: Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV-Vis) …

M Premalatha, K Anitha, B Revathi… - Journal of Molecular …, 2024 - Elsevier
This paper talks about the preparation, characterization (FT-IR, FT-Raman, elemental, UV-
Vis spectral, 1 H NMR, and 13 C NMR analysis) and DFT studies of AClIDPC have been …

Graphene and chitosan innovative materials for water treatment

H Bouammali, L Bourassi, B Bouammali, M Siaj… - Materials Today …, 2023 - Elsevier
In recent years Graphene oxide (GO) has become a more usable material due to the
excellent electrical, thermal, mechanical and optical properties it contains, Graphene plays …