Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline derivative (IZQ) as anti-cancer drug

Nadeem Abad, Hamdi Hamid Sallam, Fares Hezam Al-Ostoot, +9

Journal of Molecular Structure

Crystal StructureMedicinal ChemistryPharmaceutical ChemistryHeterocyclicNatural Sciences +10

Synthesis, structural analysis and corrosion inhibition application of a new indazole derivative on mild steel surface in acidic media complemented with DFT and MD studies

Mohammed Boulhaoua, Mohamed El Hafi, Saman Zehra, +6

Colloids and Surfaces A Physicochemical and Engineering Aspects

Materials ScienceNew Indazole DerivativeChemical EngineeringCorrosion Inhibition ApplicationMild Steel Surface +6

Synthesis, X-ray, spectroscopic characterization, DFT and antioxidant activity of 1,2,4-triazolo[1,5-a]pyrimidine derivatives

Sanae Lahmidi, El Hassane Anouar, Mohamed El Hafi, +5

Journal of Molecular Structure

DerivativesSpectroscopic CharacterizationAntioxidant ActivityOrganic ChemistryChemistry +4

Solvent induced supramolecular polymorphism in Cu(II) coordination complex built from 1,2,4-triazolo[1,5-a]pyrimidine: Crystal structures and anti-oxidant activity

Karim Chkirate, Saad Fettach, Mohamed El Hafi, +7

Journal of Inorganic Biochemistry

Inorganic ChemistryEngineeringSupramolecular PolymorphismCoordination ComplexAnti-oxidant Activity +4

Synthesis, non-covalent interactions and chemical reactivity of 1-pentyl-3-phenylquinoxalin-2(1H)-one — Structural and computational studies

Nadeem Abad, L. Guelmami, Amel Haouas, +7

Journal of Molecular Structure

Combinatorial ChemistryEngineeringComputational StudiesChemical ReactivityOrganic Chemistry +5

Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy frameworks and in-Silico drug-targeting PFKFB3 kinase of novel triazolequinoxalin derivative (TZQ) as a therapeutic Strategy against cancer

Nadeem Abad, Fares Hezam Al-Ostoot, Sajda Ashraf, +9

Heliyon

Spectral, DFT/B3LYP and molecular docking analyses on ethyl 2-(5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)pent-4-enoate

Yusuf Sert, Sanae Lahmidi, Mohamed El Hafi, +4

Journal of Molecular Structure

Medicinal ChemistryNatural SciencesMolecular Docking AnalysesOrganic ChemistryChemistry +2

Nanoarchitectonics and Molecular Docking of 4-(Dimethylamino)Pyridin-1-Ium 2-3 Methyl-4-Oxo-Pyri-Do[1,2-a]Pyrimidine-3-Carboxylate

Sanae Lahmidi, El Hassane Anouar, Walid Ettahiri, +7

Crystals

Combinatorial ChemistryCrystal StructureDiversity Oriented SynthesisEngineeringHeterocyclic +10

Palladium-catalyzed regioselective direct CH arylation of pyrazolo[3,4-d]pyrimidines

Mohamed El Hafi, Mohammed Naas, Mohammed Loubidi, +5

Comptes Rendus Chimie

Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterizations and quantum computational assessments of 1‑hydroxy-3-methyl-11H-pyrido[2,1-b] quinazolin-11-one

Sanae Lahmidi, Yusuf Sert, Fatih Şen, +6

Journal of Molecular Structure

Crystal StructureEngineeringQuantum Computational AssessmentsSpectra-structure CorrelationOrganic Chemistry +7