Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: Molecular docking and DFT calculations

Olfa Noureddine, Noureddine Issaoui, Mouna Medimagh, +2

Journal of King Saud University - Science

Quantum Chemical StudiesEngineeringOrganic ChemistryComputational ChemistryChemistry +14

Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method

Arulraj Ramalingam, Sivakumar Sambandam, Mouna Medimagh, +3

Journal of King Saud University - Science

Computational ChemistryChemistrySpectra-structure CorrelationMedicinal ChemistryAlzheimer's Disease +16

DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) compound

Mouna Medimagh, Cherifa Ben Mleh, Noureddine Issaoui, +5

Journal of Molecular Liquids

EngineeringBiochemistryNatural SciencesGreen SolventHydrogen Bond +6

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Arulraj Ramalingam, K. Murugavel, Sivakumar Sambandam, +5

Heliyon

Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study

Mouna Medimagh, Noureddine Issaoui, Sofian Gatfaoui, +4

Heliyon

Sulfation of Diethylaminoethyl-Cellulose: QTAIM Topological Analysis and Experimental and DFT Studies of the Properties

Аleksandr S. Kazachenko, Feride Akman, Mouna Medimagh, +7

ACS Omega

Deciphering non-covalent interactions of 1,3-Benzenedimethanaminium bis(trioxonitrate): Synthesis, empirical and computational study

Sofian Gatfaoui, Noureddine Issaoui, Silvia Antonia Brandán, +5

Journal of Molecular Structure

Chemical EngineeringComputational Study1,3-Benzenedimethanaminium BisEngineeringChemical Bond +5

Experimental and theoretical study of the sulfamic acid-urea deep eutectic solvent

Аleksandr S. Kazachenko, Noureddine Issaoui, Mouna Medimagh, +7

Journal of Molecular Liquids

Chemical EngineeringTheoretical StudyEngineeringPhysical ChemistryChemistry +4

Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate

Mouna Medimagh, Noureddine Issaoui, Sofian Gatfaoui, +4

Journal of King Saud University - Science

Crystal StructureEngineeringBiological Activity AnalysisTheoretical Inorganic ChemistryOrganic Chemistry +17

Investigations on the non-covalent interactions, drug-likeness, molecular docking and chemical properties of 1,1,4,7,7- pentamethyldiethylenetriammonium trinitrate by density-functional theory

Mouna Medimagh, Noureddine Issaoui, Sofian Gatfaoui, +5

Journal of King Saud University - Science

Crystal StructureEngineeringTheoretical Inorganic ChemistryOrganic ChemistryComputational Chemistry +15