Photophysical, cyclic voltammetry, electron paramagnetic resonance, X-ray molecular structure, DFT calculations and molecular docking study of a new Mn(III) metalloporphyrin

Mkacher, Hayfa; Gassoumi, Bouzid; Dardouri, Nour Ehouda; Nasri, Soumaya; Loiseau, Frédérique; Molton, Florian; Roisnel, Thierry; Turowska-Tyrk, Ilona; Ghala, Houcine; Acherar, Samir; Nasri, Habib

doi:10.1016/j.molstruc.2024.139455

Journal of Molecular Structure

2025

DOI: 10.1016/j.molstruc.2024.139455

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Photophysical, cyclic voltammetry, electron paramagnetic resonance, X-ray molecular structure, DFT calculations and molecular docking study of a new Mn(III) metalloporphyrin

Hayfa Mkacher,

Bouzid Gassoumi,

Nour Ehouda Dardouri

et al.

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Cited by 2 publications

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Anticancer Activity, DFT, Molecular Docking, ADMET, and Molecular Dynamics Simulations Investigations of Schiff Base Derived From 2,3‐Diaminophenazine and Its Metal Complexes

Bufarwa,

Belaidi,

Abbass

et al. 2024

Applied Organom Chemis

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In our previous study, Schiff base (1) complexes derived from 2,3‐diaminophenazine and metal ions Co(II) (2), Ni(II) (3), Cu(II) (4), and Cd(II) (5) were synthesized and characterized, demonstrating a significant biological activity. This study investigates their anticancer potential, specifically against prostate cancer. The complexes exhibited notable reductions in cancer cell viability, with IC50 values of 0.531 μM Ni(II), 0.630 μM Cu(II), and 0.655 μM Co(II), comparable with the standard drug enzalutamide. The Co(II) complex showed the highest efficacy, while Cd(II) displayed the lowest (IC50 = 0.648 μM). The presence of a phenazine ring in these complexes enhances DNA binding, contributing to their anticancer effects. HOMO‐LUMO calculations revealed energy gaps ranging from 2.525 to 3.294 eV, indicating varying reactivity and potential for biological interactions. Molecular docking studies revealed that compound (1) exhibited the highest binding affinity (−9.19 kcal/mol) for the prostate cancer‐related receptor, with significant hydrogen bond interactions. Molecular dynamics simulations over 100 ns demonstrated stable binding, with RMSD values below 1.5 Å, and RMSF analysis provided insights into protein flexibility. ADMET studies revealed favorable drug‐like properties, including good gastrointestinal absorption (> 30%), high blood–brain barrier permeability (LogBBB = 0.64), and high human intestinal absorption (68.47%–88.79%). No inhibition of CYP2D6 was observed, suggesting low risk for drug–drug interactions. These Schiff base‐metal complexes show promising anticancer activity and favorable ADMET profiles, indicating their potential as therapeutic agents for prostate cancer treatment.

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Anticancer Activity, DFT, Molecular Docking, ADMET, and Molecular Dynamics Simulations Investigations of Schiff Base Derived From 2,3‐Diaminophenazine and Its Metal Complexes

Bufarwa,

Belaidi,

Abbass

et al. 2024

Applied Organom Chemis

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Crystal Structure, spectroscopic investigations (FT-IR, UV/Vis), and DFT/QTAIM/NCI Computations of a novel (η-hydrogencarbonato) Six-coordinate high-spin Iron(II) picket fence porphyrin complex

Dhifet,

Gassoumi,

Daran

et al. 2024

Inorganica Chimica Acta

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Photophysical, cyclic voltammetry, electron paramagnetic resonance, X-ray molecular structure, DFT calculations and molecular docking study of a new Mn(III) metalloporphyrin

Cited by 2 publications

References 72 publications

Anticancer Activity, DFT, Molecular Docking, ADMET, and Molecular Dynamics Simulations Investigations of Schiff Base Derived From 2,3‐Diaminophenazine and Its Metal Complexes

Anticancer Activity, DFT, Molecular Docking, ADMET, and Molecular Dynamics Simulations Investigations of Schiff Base Derived From 2,3‐Diaminophenazine and Its Metal Complexes

Crystal Structure, spectroscopic investigations (FT-IR, UV/Vis), and DFT/QTAIM/NCI Computations of a novel (η-hydrogencarbonato) Six-coordinate high-spin Iron(II) picket fence porphyrin complex

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