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Departement of Chemistry
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Recent Publications
Synthesis, Crystal Structures, Antioxidant Activity and Molecular Docking Studies of a Thiomethylbenzimidazole Ligand and Its Mononuclear Zn(II) Complex
synthesized and characterized through FTIR, NMR, and single crystal X-ray diffraction techniques [1–2].
Crystallographic data revealed a distorted tetrahedral geometry for the Zn(II) complex, stabilized by
hydrogen bonding interactions and π-π stacking [3]. Intermolecular interactions within both structures were
further examined using Hirshfeld surface analysis, which highlighted the dominant role of H⋯H and Cl⋯H
interactions in structural cohesion [4–5]. The antioxidant activity was evaluated using the DPPH radical
scavenging assay, where MIMTMB exhibited superior activity (44.80%) compared to its Zn complex
(14.84%) [6]. Molecular docking studies targeting cytochrome c peroxidase (PDB: 2×08) confirmed MIMTMB’s stronger binding affinity (−5.7 kcal/mol) relative to the Zn complex (−2.4 kcal/mol), with key
hydrogen bonds and hydrophobic interactions contributing to its high reactivity [7, 8].
Furthermore, in silico drug-likeness and ADMET profiling of MIMTMB, based on Lipinski and Veber rules,
indicated favorable pharmacokinetics, oral bioavailability, and BBB penetration, though potential
hepatotoxicity and respiratory risks were also noted [9,10]. These findings position MIMTMB as a promising
candidate for the development of antioxidant agents with biomedical applications.
Keywords: Benzimidazole; Zinc complex; Single crystal; Antioxidant activity; Docking molecular.
Citation
M. SAHKI Feriel-aouatef, (2025-10-21), "Synthesis, Crystal Structures, Antioxidant Activity and Molecular Docking Studies of a Thiomethylbenzimidazole Ligand and Its Mononuclear Zn(II) Complex", [international] 1st International Hybrid Seminar: Green Chemistry and Artificial Intelligence: Towards Molecular Design , University Mohamed Boudiaf of M'sila - Algeria
Mathematical Modeling of Ligand-Enzyme Interactions: A Computational Study Using Molecular Docking
techniques as a mathematical modeling approach. The target molecules include 2-(((1-methyl-1H-imidazol-
2-yl)methyl)sulfanyl)methyl)-1H-benzo[d]imidazole (MIMTMB) and its zinc(II) complex, Zn(MIMTMB)Cl2.
The three-dimensional structure of cytochrome c peroxidase (CCP) (PDB ID: 2X08) was recovered from the
Protein Data Bank and the ligands were optimized using Chimera 1.15 tools.
A receptor grid was constructed around the active site of CCP and docking simulations were performed with
AutoDock Vina, predicting binding conformations and affinities of the ligands. The coupling protocol was
validated by redocking of the cocrystallized ligand, ascorbate, which produced a root mean square deviation
(RMSD) value of 0.981, confirming the reliability of the method.
The docking results indicate that MIMTMB exhibits a promising binding energy of -5.7 kcal/mol, comparable
to ascorbate (-6.2 kcal/mol), suggesting a strong interaction within the active site of CCP. In contrast, the zinc
complex shows a weaker binding affinity (2.4 kcal/mol), correlated with a lower antioxidant activity in vitro.
Specific interactions such as hydrogen bonds and hydrophobic contacts between MIMTMB and key amino
acid residues were identified, including Arg184, Gly41, and Asp37, providing information on the molecular
mechanisms governing antioxidant activity.
This computational approach, which integrates molecular docking as a mathematical model, demonstrates the
effectiveness of quantitative structural analysis and binding affinity predictions in understanding biochemical
interactions. The results contribute to the growing interdisciplinary applications of mathematical modeling
in the molecular and biological sciences, providing a rational basis for further experimental and theoretical
studies.
Keywords: Molecular docking, computational modeling, AutoDock Vina.
2020 Mathematics Subject Classification Numbers: 92E10, 65D18, 92E20
Citation
M. SAHKI Feriel-aouatef, (2025-09-04), "Mathematical Modeling of Ligand-Enzyme Interactions: A Computational Study Using Molecular Docking", [international] 9th International Conference of Mathematical Sciences (ICMS 2025) 03-07 September 2025 , Maltepe University, Maltepe, Istanbul, Turkey
Synthesis, crystal structures, Hirshfeld surface analysis, antioxidant activity and molecular docking studies of thiomethylbenzimidazole ligand and its mononuclear Zn(II) complex
The title compounds, 2-(((1-methyl-1H-imidazol-2 yl)methyl)sulfanyl)methyl)-1H-benzo[d]imidazole and its
ZnII complex were synthesized. The structure of the resulting products confirmed by spectroscopic techniques
including FTIR, 1HNMR , 13CNMR and single crystal X-ray diffraction. The single crystal X-ray analyses reveal
that the centrosymmetric ZnII cation Zn(MIMTMB)2Cl2 complex is tetrahedrally coordinated by two N chelating
azole ligand and by two chlorine atoms in a distorted tetrahedral geometry. The cohesion of the structure and
stability are ensured by intermolecular O–H⋅⋅⋅O, N–H⋅⋅⋅O and C–H⋅⋅⋅O hydrogen bonds. The intermolecular interactions in complex and ligand are further inspected by Hirshfeld surface analysis. The docking results indicate
that ligand MIMTMB exhibits a promising antioxidant activity, supported by its strong binding affinity to cytochrome c peroxidase (CCP) and significant inhibition of DPPH radicals in vitro. Conversely, the zinc complex,
Zn(MIMTMB)Cl2, exhibits weaker antioxidant activity.
Citation
M. SAHKI Feriel-aouatef, (2024-12-06), "Synthesis, crystal structures, Hirshfeld surface analysis, antioxidant activity and molecular docking studies of thiomethylbenzimidazole ligand and its mononuclear Zn(II) complex", [national] Journal of Molecular Structure , Elsevier
Three metal(II) complexes constructed using the 2-(1H-benzo[d]imidazol-2-yl)quinoline ligand
ligand and three coordination compounds of formula
{Zn(BQ)Cl2} (1), {Pb(BQ)Cl2}n (2) and {[Cu(BQ)2(OC(O)CH3)]
OC(O)CH3 · CH3COOH} (3) have been synthesized and fully
characterized. The complexes crystallize in triclinic space
group P1. In complexes 1 and 2, the coordination geometry
is a distorted tetrahedral environment around the zinc
center and a distorted sixfold coordination geometry around
the lead center, respectively. In complex 3 the central Cu(II)
center is in a trigonal bipyramidal coordination geometry.
The Cu(II) ion is surrounded by two bidentate 2-(2′-quinolyl)
benzimidazole (BQ) ligands and one coordinated acetate
molecule. One further acetate anion associated by a strong
hydrogen bond with a molecule of acetic acid balances the
charge of the compound.
Citation
M. SAHKI Feriel-aouatef, (2021-08-06), "Three metal(II) complexes constructed using the 2-(1H-benzo[d]imidazol-2-yl)quinoline ligand", [national] Zeitschrift fur Naturforschung B , De Gruyter
Design and synthesis of highly conjugated Electronic Phenanthrolines Derivatives for remarkable NLO properties and DFT analysis
The non-linear optical technology is gaining huge attention to the thermal and mechanical sta
bility, electrical property, and modulate signal flexibility that could be used in uprising opto
electronics devices based on powerful laser technologies such as all optical switches, lightemitting diodes, data storage and optical communication systems. In this paper, selected three
phenanthrolines derivatives [2-phenyl-1H-phenanthro[9,10-d]imidazole (1), 2-(4-nitrophenyl)-
1H-phenanthro[9,10-d]imidazole(2),2-(4-methoxyphenyl)-1H phenanthro[9,10-d]imidazole (3)]
were synthesized and characterized using UV, FT-IR and 1
H NMR. Cubic nonlinear optical
properties susceptibility (χ<3> THG ) were analyzed and evaluated using the third harmonic generation
technique on thin films at 1064 nm. The investigation study is completed by a theoretical
calculation in which the different quantum chemical parameters like frontier molecular orbital
analysis, energy gap, dipole moment, average polarizability, and first second hyperpolarizability
were analyzed using Density Functional Theory (DFT). The non-linear optical behavior of the
selected three phenanthrolines derivatives is confirmed through the obtained high THG effi
ciency. Moreover, a significant correlation between the molecular structures and the optoelec
tronic properties is demonstrated.
Citation
M. SAHKI Feriel-aouatef, (2021-05-01), "Design and synthesis of highly conjugated Electronic Phenanthrolines Derivatives for remarkable NLO properties and DFT analysis", [national] Optik , Elsevier
New complexes based on benzimidazole and imidazole derivatives
attention because of their potential applications in various fields of human interest such as antitumor, antiviral, antifungal,
antibacterial and antioxidant drugs. In addition to the biological importance, diverse catalytic and magnetic properties of
such compounds have been explored.
Following our previous works related to the use of benzazole thioether as ligand for new coordination complexes, a new Mn,
Co, Zn, Hg and Cd complexes containing a polydentate ligand, by combination of imidazole and benzimidazole fragments
have been synthesized.
Citation
M. SAHKI Feriel-aouatef, (2017-08-21), "New complexes based on benzimidazole and imidazole derivatives", [international] 24th Congress and General Assembly of the International Union of Crystallography Hyderabad International Convention Centre 21 - 28 August 2017, Hyderabad, India , India
Synthesis, Characterization, Theoretical Investigation of Heterocyclic Transition Metal Complexes.
Following our previous works related to the use of benzazole thioether as a ligand for the construction of new coordination complexes, we wish to report herein the design of new complexes containing a polydentate ligand, formed by a combination of different heterocycles. In addition, density functional theory (DFT) calculations were used to determine the electronic structures and geometrical parameters.
Citation
M. SAHKI Feriel-aouatef, (2017-05-17), "Synthesis, Characterization, Theoretical Investigation of Heterocyclic Transition Metal Complexes.", [international] TSHCA CMCH 1-2017 , ISEFC Le Bardo – Tunis
Synthesis, X-ray structure and theoretical investigation of 2-(2’-quinolyl)benzimidazole metal complexes
Citation
M. SAHKI Feriel-aouatef, (2017-01-06), "Synthesis, X-ray structure and theoretical investigation of 2-(2’-quinolyl)benzimidazole metal complexes", [national] Journal of Chemical Sciences , Springer
Synthesis, X-ray structural study and theoretical investigation of new coordination complexes based on benzimidazole derivatives.
physiologically and pharmacologically active and have
shown different biological activities such as antioxidant,
antifungal, antitumoral, anti-inflammatory and
antimicrobial. The ability of benzimidazole derivatives to
form stable complexes with metal ions, had given a place
to a variety of metal-ligand coordination modes. Several
research teams have examined the coordination behavior
of benzimidazole derivatives towards transition metal
ions and others studies have explored the biological
activity of coordination compounds containing
benzimidazole entity.
Citation
M. SAHKI Feriel-aouatef, (2016-09-01), "Synthesis, X-ray structural study and theoretical investigation of new coordination complexes based on benzimidazole derivatives.", [international] 30th European Crystallographic Meeting, 28th August - 1st September 2016, Congress Center Basel, Switzerland , Basel, Switzerland