Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations

Gassoumi, Bouzid; Echabaane, M.; Mohamed, F.E. Ben; Leila, Nouar; Fatiha, Madi; Karayel, Arzu; Ghalla, Houcine; Castro, María Eugenia; Meléndez, Francisco J.; Özkınalı, Sevil; Rouis, A.; Chaâbane, Rafik Ben

doi:10.1016/j.saa.2021.120242

Cited by 20 publications

(2 citation statements)

References 56 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This point is vital in determining the unique nature of chemical interactions within the molecular structure. 105,106 At this point, various topological parameters can be computed, including the electronic density ( ρ ( r )) and its Laplacian (∇ 2 ρ ( r )), the kinetic energy density (KED) ( G ( r )), the potential energy density (PED) ( V ( r )), the total energy density (TED) ( H ( r )) where H = G ( r ) + V ( r ), ellipticity ( ε ), Hessian eigenvalues ( λ 1 , λ 2 , and λ 3 ), and the interaction energy ( E int = V ( r )/2). The AIM graph and the calculated topological parameters are shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, characterization, crystal structure, and fabrication of photosensitive Schottky device of a binuclear Cu(ii)-Salen complex: a DFT investigations

Majumdar,

Gassoumi,

Dey

et al. 2024

RSC Adv.

View full text Add to dashboard Cite

show abstract

Section: Resultsmentioning

confidence: 99%

Synthesis, characterization, crystal structure, and fabrication of photosensitive Schottky device of a binuclear Cu(ii)-Salen complex: a DFT investigations

Majumdar,

Gassoumi,

Dey

et al. 2024

RSC Adv.

View full text Add to dashboard Cite

show abstract

“…The Hirshfeld surface (HS) and two-dimensional (2D) fingerprint diagrams are effective methods for understanding the intermolecular interactions between atoms [ [77] , [78] , [79] ]. Herein, we examined the d norm utilizing the shape index to demonstrate that the cation is supported by powerful interactions.…”

Section: Resultsmentioning

confidence: 99%

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

Chérif,

Gassoumi,

Ayachi

et al. 2024

Heliyon

View full text Add to dashboard Cite

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

View full text Add to dashboard Cite

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.

show abstract

Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations

Cited by 20 publications

References 56 publications

Synthesis, characterization, crystal structure, and fabrication of photosensitive Schottky device of a binuclear Cu(ii)-Salen complex: a DFT investigations

Synthesis, characterization, crystal structure, and fabrication of photosensitive Schottky device of a binuclear Cu(ii)-Salen complex: a DFT investigations

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

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

Contact Info

Product

Resources

About