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Papers by Afaf Bouchoucha

Research paper thumbnail of Novel oxazolidinone zinc(II) complexes as antibacterial and anti-SARS-CoV-2 agents: synthesis, characterization, DFT calculations, ADMET, in silico molecular docking and biological activities

Journal of Coordination Chemistry

Research paper thumbnail of Novel Mn(II) and Cu(II) metal complexes with sulfa drug-derived ligands as potent antimicrobial and anticancer agents: In vitro studies, ADMET profile and molecular docking

Research paper thumbnail of Synthesis, Characterization and Biological Properties of Mn (II) and Cu (II) Complexes with Sulfonamide and Imidazole Derivatives: Genotoxicity, ADME Profile, and Molecular Docking Studies**

ChemistrySelect, Oct 23, 2023

Research paper thumbnail of Synthesis and characterization of new complexes of nickel (II), palladium (II) and platinum(II) with derived sulfonamide ligand: Structure, DFT study, antibacterial and cytotoxicity activities

Journal of Molecular Structure, Jun 1, 2018

This work include synthesis of two types of aromatic Schiff bases derived by condensation of 4,4′... more This work include synthesis of two types of aromatic Schiff bases derived by condensation of 4,4′-diaminodiphenyl sulfide with4-cyanobenzaldehyde and 4-dimethyl amino benzaldehyde. I.R. and U.V-Visible spectroscopy were used to determine metal:ligand ratio and complex formation. The result showed the ligand has an ability to form colored complex with ferric ion at ratio (1:2) M: L, that have λ max575nm of complex 1 and 450 nm complex2. The optimum complexity was conditions found at pH 6.9 toligand1and ligand2 with ferric ion at a temperature range (65-70 o C) were identified and the period time of complexity not affected the formation complexes were stable through 24 hours, where the electronic spectrum of the Schiff bases and their complexities were studied using the principle of continues variation method (Job's method), to propose the structural formula of the complex it was (1:2) (metal : Ligand). These ligands and complexes have been identified by using IR, U.V-Visible and melting point measurements.

Research paper thumbnail of Novel metal (II) complexes with 2, 2’- bithiophene ligands as promising antibacterial agents: Spectral investigation, electrochemical behavior, DFT studies, in vitro and in silico biological properties

Journal of Molecular Structure, Nov 1, 2023

Research paper thumbnail of Novel oxazolidinone zinc(II) complexes as antibacterial and anti-SARS-CoV-2 agents: synthesis, characterization, DFT calculations, ADMET, in silico molecular docking and biological activities

Journal of Coordination Chemistry

Research paper thumbnail of Novel metal (II) complexes with 2, 2’- bithiophene ligands as promising antibacterial agents: Spectral investigation, electrochemical behavior, DFT studies, in vitro and in silico biological properties

Journal of Molecular Structure

Research paper thumbnail of Sodium and Lead (II) Extraction and Transport in Polymer Inclusion Membrane Using 2‐Hydroxy‐5‐dodecylbenzaldehyde and 15‐Crown‐ether‐5 as Mobile Carriers

Research paper thumbnail of New Ni(II) and Pd(II) complexes bearing derived sulfa drug ligands: synthesis, characterization, DFT calculations, and in silico and in vitro biological activity studies

Research paper thumbnail of Experimental and DFT studies of a novel Schiff base sulfonamide derivative ligand and its palladium (II) and platinum (IV) complexes: antimicrobial activity, cytotoxicity, and molecular docking study

Journal of Molecular Structure, 2022

Research paper thumbnail of Coordination of new palladium (II) complexes with derived furopyran-3,4‑dione ligands: Synthesis, characterization, redox behaviour, DFT, antimicrobial activity, molecular docking and ADMET studies

Journal of Molecular Structure, 2022

Research paper thumbnail of CCDC 985103: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Research paper thumbnail of Contribution de la complexation à l'activité biologique d'une série de ligands hétérocycliques d'intérêt pharmaceutique

Research paper thumbnail of Evaluation of Anti-inflammatory and Anti-diarrhoeal Activity of Leaf Aqueous Extracts of Zizyphus Lotus (L) in Albino Wistar Rats

Bulletin of University of Agricultural Sciences and Veterinary Medicine Cluj-Napoca: Horticulture, 2020

The present study was carried out to investigate the phytochemical screening, the acute toxicity,... more The present study was carried out to investigate the phytochemical screening, the acute toxicity, in vivo antiinflammatory and anti-diarrheal activities of the Zizyphus lotus (Z lotus) leaf’s aqueous extract. The extract was subjected to phytochemical analysis, acute toxicity study, anti-inflammatory evaluation using carrageenan induced paw edema and the anti-diarrheal activity was assessed by the castor oil induced diarrhea inhibition method in laboratory rats. The preliminary phytochemical screening of the extract revealed the presence of saponins, flavonoids, and triterpenoids. The extract at the doses used caused a significant (P< 0.05) reduction in the wet feces dumped by the rat with the castor oil-induced diarrhea, and decreased the distance travelled by the charcoal meal. The results showed that the extract of Zizyphus lotus has a significant antidiarrheal and anti-inflammatory activity which supports its use in traditional herbal medicine practice.

Research paper thumbnail of In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors

Bulletin of Materials Science, 2021

COVID-19 pandemic started more than a year ago and has infected more than 115 million of people f... more COVID-19 pandemic started more than a year ago and has infected more than 115 million of people from ~210 countries and >2.5 million of deaths worldwide being reported without any commercial and effective treatment or vaccine being yet released. However, recent studies on nanomaterials such as fullerenes, carbon nanotubes and graphene showed that they possess anti-inflammatory, antiviral, anti-oxidant and anti-HIV properties. Herein, the interactions which established between the fullerenes Cm (m = 48, 60, 70, 80, 84 and 86) and the spike protein (SP) of SARS-CoV-2 and the human ACE2 receptor have been investigated based on the density functional theory (DFT) method with the CAM-B3LYP functional and the 6-31G* basis. The results of this study show that C48 exhibited as potential inhibitor of SARS-CoV-2. Because of the presence of heteroatoms on the surface of fullerenes which systematically reduce energy gaps, which in turn increase their reactivities. The oxygen adsorbed by full...

Research paper thumbnail of Novel palladium (II) complexes with iminocoumarin ligands: Synthesis, characterisation, electrochemical behaviour, DFT calculations and biological activities, ADMET study and molecular docking

Inorganica Chimica Acta, 2021

Research paper thumbnail of Structure, vibrational analysis, electronic properties and chemical reactivity of two benzoxazole derivatives: Functional density theory study

Journal of Molecular Structure, 2016

In the present work we calculate structural parameters, vibrational spectra (IR, 1 H NMR and UV-V... more In the present work we calculate structural parameters, vibrational spectra (IR, 1 H NMR and UV-Visible Absorption) and corresponding mode of vibrational assignments of two ligands derived from benzoxazole; L 1 : 2-(5-(trifluoromethylpyridin-2-yl)-benzoxazole and L 2 : 2-(5methylpyridin-2-yl)-benzoxazole at B3LYP/6-311++G** level, in the gas phase. The HOMO and LUMO study is used to determine the charge transfer within the molecules. Reactivity descriptors such as ionization energy, electronic affinity, global hardness, global softness, electrophilicity, nucleophilicity and condensed Fukui functions using NBO population analysis are also determined to predict the reactivity of L 1 and L 2. The calculated geometrical parameters are in good agreement with those of similar benzoxazole derivatives. Theoretical frequencies assignments confirmed the experimental ones of these benzoxazole derivatives.

Research paper thumbnail of Iron and nickel complexes with heterocyclic ligands: Stability, synthesis, spectral characterization, antimicrobial activity, acute and subacute toxicity

Journal of Trace Elements in Medicine and Biology, 2013

The synthesis and characterization by elemental analysis, emission atomic spectroscopy, TG measur... more The synthesis and characterization by elemental analysis, emission atomic spectroscopy, TG measurements, magnetic measurements, FTIR, 1 H NMR, UV-visible spectra and conductivity of a series of iron (II) and nickel (II) complexes with two heterocyclic ligands (L 1 (SMX): sulfamethoxazole and L 2 (MIZ): metronidazole) used in pharmaceutical field and with a new ligand derived benzoxazole (L 3 (MPBO): 2-(5methylpyridine-2-yl)benzoxazole), were reported. The formulae obtained for the complexes are: [M(L 1) 2 Cl 2 ]•nH 2 O, [M(L 2) 2 Cl 2 (H 2 O) 2 ]•H 2 O and [M(L 3) 2 (OH) 2 ]•nH 2 O. Stability constants of these complexes have been determined by potentiometric methods in water-ethanol (90:10, v/v) mixture at a 0.2 mol L −1 ionic strength (NaCl) and at 25.0 ± 0.1 • C. Sirko program was used to determine the protonation constants as well as the binding constants of three species [ML 2 H 2 ] 2+ , [ML 2 ] and [ML] 2+. The antimicrobial activity of the ligands and complexes was evaluated in vitro against different human bacteria and fungi using agar diffusion method. Iron sulfamethoxazole complex showed a remarkable inhibition of bacteria growth especially on Staphylococcus aureus and P. aeruginosa. The iron metronidazole complex is active against yeasts especially on Candida tropicalis strain. Nickel complexes presented different antibacterial and antifungal behavior's against bacteria and fungal. The acute toxicity study revealed that the iron complexes are not toxic at 2000 mg/kg dose orally administrated. LD 50 for nickel complexes was determined using graphical method. No significant differences in the body weights between the control and the treated groups of both rat sexes in subacute toxicity study using for iron complexes. Hematological and clinical blood chemistry analysis revealed no toxicity effects of the iron complexes. Pathologically, neither gross abnormalities nor histopathological changes were observed for these complexes.

Research paper thumbnail of New complexes of manganese (II), nickel (II) and copper (II) with derived benzoxazole ligands: Synthesis, characterization, DFT, antimicrobial activity, acute and subacute toxicity

Inorganica Chimica Acta, 2014

ABSTRACT A series of new manganese (II), nickel (II) and copper (II) complexes with two ligands d... more ABSTRACT A series of new manganese (II), nickel (II) and copper (II) complexes with two ligands derived from benzoxazole have been prepared and characterized by elemental analysis, emission atomic spectroscopy, TGA measurements, ESR, magnetic measurements, FTIR, UV-Vis spectra and conductivity. The experimental results and the calculated molecular parameters (DFT) revealed a distorted octahedral geometry for the synthesized complexes ([M(L)(2)(Cl)(2)]center dot nH(2)O). The antimicrobial activity of ligands and their complexes was evaluated in vitro against different human bacteria and fungi using agar-diffusion method. A significant activity was observed with copper complexes against Gram negative bacteria. The manganese complexes showed a remarkable inhibition against yeasts and mould tested. The acute and subacute toxicity studies revealed that the manganese complexes are not toxic at 2000 mg/kg, and the results showed that the oral administration did not cause adverse effects on body weight, hematology and serum biochemistry. Thus, it can be concluded that manganese complexes have beneficial health effects. (C) 2014 Published by Elsevier B.V.

Research paper thumbnail of Novel oxazolidinone zinc(II) complexes as antibacterial and anti-SARS-CoV-2 agents: synthesis, characterization, DFT calculations, ADMET, in silico molecular docking and biological activities

Journal of Coordination Chemistry

Research paper thumbnail of Novel Mn(II) and Cu(II) metal complexes with sulfa drug-derived ligands as potent antimicrobial and anticancer agents: In vitro studies, ADMET profile and molecular docking

Research paper thumbnail of Synthesis, Characterization and Biological Properties of Mn (II) and Cu (II) Complexes with Sulfonamide and Imidazole Derivatives: Genotoxicity, ADME Profile, and Molecular Docking Studies**

ChemistrySelect, Oct 23, 2023

Research paper thumbnail of Synthesis and characterization of new complexes of nickel (II), palladium (II) and platinum(II) with derived sulfonamide ligand: Structure, DFT study, antibacterial and cytotoxicity activities

Journal of Molecular Structure, Jun 1, 2018

This work include synthesis of two types of aromatic Schiff bases derived by condensation of 4,4′... more This work include synthesis of two types of aromatic Schiff bases derived by condensation of 4,4′-diaminodiphenyl sulfide with4-cyanobenzaldehyde and 4-dimethyl amino benzaldehyde. I.R. and U.V-Visible spectroscopy were used to determine metal:ligand ratio and complex formation. The result showed the ligand has an ability to form colored complex with ferric ion at ratio (1:2) M: L, that have λ max575nm of complex 1 and 450 nm complex2. The optimum complexity was conditions found at pH 6.9 toligand1and ligand2 with ferric ion at a temperature range (65-70 o C) were identified and the period time of complexity not affected the formation complexes were stable through 24 hours, where the electronic spectrum of the Schiff bases and their complexities were studied using the principle of continues variation method (Job's method), to propose the structural formula of the complex it was (1:2) (metal : Ligand). These ligands and complexes have been identified by using IR, U.V-Visible and melting point measurements.

Research paper thumbnail of Novel metal (II) complexes with 2, 2’- bithiophene ligands as promising antibacterial agents: Spectral investigation, electrochemical behavior, DFT studies, in vitro and in silico biological properties

Journal of Molecular Structure, Nov 1, 2023

Research paper thumbnail of Novel oxazolidinone zinc(II) complexes as antibacterial and anti-SARS-CoV-2 agents: synthesis, characterization, DFT calculations, ADMET, in silico molecular docking and biological activities

Journal of Coordination Chemistry

Research paper thumbnail of Novel metal (II) complexes with 2, 2’- bithiophene ligands as promising antibacterial agents: Spectral investigation, electrochemical behavior, DFT studies, in vitro and in silico biological properties

Journal of Molecular Structure

Research paper thumbnail of Sodium and Lead (II) Extraction and Transport in Polymer Inclusion Membrane Using 2‐Hydroxy‐5‐dodecylbenzaldehyde and 15‐Crown‐ether‐5 as Mobile Carriers

Research paper thumbnail of New Ni(II) and Pd(II) complexes bearing derived sulfa drug ligands: synthesis, characterization, DFT calculations, and in silico and in vitro biological activity studies

Research paper thumbnail of Experimental and DFT studies of a novel Schiff base sulfonamide derivative ligand and its palladium (II) and platinum (IV) complexes: antimicrobial activity, cytotoxicity, and molecular docking study

Journal of Molecular Structure, 2022

Research paper thumbnail of Coordination of new palladium (II) complexes with derived furopyran-3,4‑dione ligands: Synthesis, characterization, redox behaviour, DFT, antimicrobial activity, molecular docking and ADMET studies

Journal of Molecular Structure, 2022

Research paper thumbnail of CCDC 985103: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Research paper thumbnail of Contribution de la complexation à l'activité biologique d'une série de ligands hétérocycliques d'intérêt pharmaceutique

Research paper thumbnail of Evaluation of Anti-inflammatory and Anti-diarrhoeal Activity of Leaf Aqueous Extracts of Zizyphus Lotus (L) in Albino Wistar Rats

Bulletin of University of Agricultural Sciences and Veterinary Medicine Cluj-Napoca: Horticulture, 2020

The present study was carried out to investigate the phytochemical screening, the acute toxicity,... more The present study was carried out to investigate the phytochemical screening, the acute toxicity, in vivo antiinflammatory and anti-diarrheal activities of the Zizyphus lotus (Z lotus) leaf’s aqueous extract. The extract was subjected to phytochemical analysis, acute toxicity study, anti-inflammatory evaluation using carrageenan induced paw edema and the anti-diarrheal activity was assessed by the castor oil induced diarrhea inhibition method in laboratory rats. The preliminary phytochemical screening of the extract revealed the presence of saponins, flavonoids, and triterpenoids. The extract at the doses used caused a significant (P< 0.05) reduction in the wet feces dumped by the rat with the castor oil-induced diarrhea, and decreased the distance travelled by the charcoal meal. The results showed that the extract of Zizyphus lotus has a significant antidiarrheal and anti-inflammatory activity which supports its use in traditional herbal medicine practice.

Research paper thumbnail of In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors

Bulletin of Materials Science, 2021

COVID-19 pandemic started more than a year ago and has infected more than 115 million of people f... more COVID-19 pandemic started more than a year ago and has infected more than 115 million of people from ~210 countries and >2.5 million of deaths worldwide being reported without any commercial and effective treatment or vaccine being yet released. However, recent studies on nanomaterials such as fullerenes, carbon nanotubes and graphene showed that they possess anti-inflammatory, antiviral, anti-oxidant and anti-HIV properties. Herein, the interactions which established between the fullerenes Cm (m = 48, 60, 70, 80, 84 and 86) and the spike protein (SP) of SARS-CoV-2 and the human ACE2 receptor have been investigated based on the density functional theory (DFT) method with the CAM-B3LYP functional and the 6-31G* basis. The results of this study show that C48 exhibited as potential inhibitor of SARS-CoV-2. Because of the presence of heteroatoms on the surface of fullerenes which systematically reduce energy gaps, which in turn increase their reactivities. The oxygen adsorbed by full...

Research paper thumbnail of Novel palladium (II) complexes with iminocoumarin ligands: Synthesis, characterisation, electrochemical behaviour, DFT calculations and biological activities, ADMET study and molecular docking

Inorganica Chimica Acta, 2021

Research paper thumbnail of Structure, vibrational analysis, electronic properties and chemical reactivity of two benzoxazole derivatives: Functional density theory study

Journal of Molecular Structure, 2016

In the present work we calculate structural parameters, vibrational spectra (IR, 1 H NMR and UV-V... more In the present work we calculate structural parameters, vibrational spectra (IR, 1 H NMR and UV-Visible Absorption) and corresponding mode of vibrational assignments of two ligands derived from benzoxazole; L 1 : 2-(5-(trifluoromethylpyridin-2-yl)-benzoxazole and L 2 : 2-(5methylpyridin-2-yl)-benzoxazole at B3LYP/6-311++G** level, in the gas phase. The HOMO and LUMO study is used to determine the charge transfer within the molecules. Reactivity descriptors such as ionization energy, electronic affinity, global hardness, global softness, electrophilicity, nucleophilicity and condensed Fukui functions using NBO population analysis are also determined to predict the reactivity of L 1 and L 2. The calculated geometrical parameters are in good agreement with those of similar benzoxazole derivatives. Theoretical frequencies assignments confirmed the experimental ones of these benzoxazole derivatives.

Research paper thumbnail of Iron and nickel complexes with heterocyclic ligands: Stability, synthesis, spectral characterization, antimicrobial activity, acute and subacute toxicity

Journal of Trace Elements in Medicine and Biology, 2013

The synthesis and characterization by elemental analysis, emission atomic spectroscopy, TG measur... more The synthesis and characterization by elemental analysis, emission atomic spectroscopy, TG measurements, magnetic measurements, FTIR, 1 H NMR, UV-visible spectra and conductivity of a series of iron (II) and nickel (II) complexes with two heterocyclic ligands (L 1 (SMX): sulfamethoxazole and L 2 (MIZ): metronidazole) used in pharmaceutical field and with a new ligand derived benzoxazole (L 3 (MPBO): 2-(5methylpyridine-2-yl)benzoxazole), were reported. The formulae obtained for the complexes are: [M(L 1) 2 Cl 2 ]•nH 2 O, [M(L 2) 2 Cl 2 (H 2 O) 2 ]•H 2 O and [M(L 3) 2 (OH) 2 ]•nH 2 O. Stability constants of these complexes have been determined by potentiometric methods in water-ethanol (90:10, v/v) mixture at a 0.2 mol L −1 ionic strength (NaCl) and at 25.0 ± 0.1 • C. Sirko program was used to determine the protonation constants as well as the binding constants of three species [ML 2 H 2 ] 2+ , [ML 2 ] and [ML] 2+. The antimicrobial activity of the ligands and complexes was evaluated in vitro against different human bacteria and fungi using agar diffusion method. Iron sulfamethoxazole complex showed a remarkable inhibition of bacteria growth especially on Staphylococcus aureus and P. aeruginosa. The iron metronidazole complex is active against yeasts especially on Candida tropicalis strain. Nickel complexes presented different antibacterial and antifungal behavior's against bacteria and fungal. The acute toxicity study revealed that the iron complexes are not toxic at 2000 mg/kg dose orally administrated. LD 50 for nickel complexes was determined using graphical method. No significant differences in the body weights between the control and the treated groups of both rat sexes in subacute toxicity study using for iron complexes. Hematological and clinical blood chemistry analysis revealed no toxicity effects of the iron complexes. Pathologically, neither gross abnormalities nor histopathological changes were observed for these complexes.

Research paper thumbnail of New complexes of manganese (II), nickel (II) and copper (II) with derived benzoxazole ligands: Synthesis, characterization, DFT, antimicrobial activity, acute and subacute toxicity

Inorganica Chimica Acta, 2014

ABSTRACT A series of new manganese (II), nickel (II) and copper (II) complexes with two ligands d... more ABSTRACT A series of new manganese (II), nickel (II) and copper (II) complexes with two ligands derived from benzoxazole have been prepared and characterized by elemental analysis, emission atomic spectroscopy, TGA measurements, ESR, magnetic measurements, FTIR, UV-Vis spectra and conductivity. The experimental results and the calculated molecular parameters (DFT) revealed a distorted octahedral geometry for the synthesized complexes ([M(L)(2)(Cl)(2)]center dot nH(2)O). The antimicrobial activity of ligands and their complexes was evaluated in vitro against different human bacteria and fungi using agar-diffusion method. A significant activity was observed with copper complexes against Gram negative bacteria. The manganese complexes showed a remarkable inhibition against yeasts and mould tested. The acute and subacute toxicity studies revealed that the manganese complexes are not toxic at 2000 mg/kg, and the results showed that the oral administration did not cause adverse effects on body weight, hematology and serum biochemistry. Thus, it can be concluded that manganese complexes have beneficial health effects. (C) 2014 Published by Elsevier B.V.