Molecular docking and in vitro biological studies of a Schiff base ligand as anticancer and antibacterial agents DOI Creative Commons

Parisa Babaei,

Vahideh Hadigheh Rezvan,

Nastaran Sohrabi Gilani

et al.

Results in Chemistry, Journal Year: 2024, Volume and Issue: 7, P. 101517 - 101517

Published: Jan. 1, 2024

In this study, a bis-Schiff base ligand of N,N'-bis(4-dimethylaminobenzylidene)hexane-1,6-diamine (L) was obtained via condensation reaction N, N-dimethylaminobenzaldehyde and hexane-1,6-diamine. The characterized by various analysis tools such as FT-IR, 1H 13C NMR, Mass, DRS spectra, XRD, thermal analyses. inhibitory action also assessed against two gram-negative four gram-positive bacterial pathogens. Disk diffusion, MIC, MBC test results indicate that the investigated has antibacterial activity bacteria can be employed therapeutic candidate after further research. MTT assay used to study cytotoxicity on MCF-7 cell line calculate IC50. Cell treatment with in concentrations showed bis Schiff (IC50 = 6.27 ± 0.07 mgmL−1) is most significant. Assessment silico ADMET properties illustrates agreement Lipinski's rule five. Lastly, interaction between 1STE, 1Z11, 1AJ6 receptors examined using docking experiments. best conformation lowest affinity energy (−6.57 kcalmol−1) corresponds active site 1Z11 receptor.

Language: Английский

Exploring Charge Transfer Complexes of Fluoroquinolone Drugs and π‐Acceptors (Picric Acid and 3,5‐Dinitrobenzoic Acid): DFT Insights Into Electronic Interactions, Thermodynamic Stability, FMOs, and NLO Properties DOI
Vahideh Hadigheh Rezvan, Jaber Salehzadeh

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(15)

Published: April 1, 2025

Abstract This research employs density functional theory (DFT) at the B3LYP/6–311G(d,p) level of to delve into intricacies charge transfer complexes (CTCs) formed between two fluoroquinolone antibiotics, norfloxacin and ciprofloxacin, serving as electron donors π‐acceptors, namely picric acid 3,5‐dinitrobenzoic acid. The study uncovers significant interactions manifested through alterations in bond lengths, so Mulliken redistribution an analysis thermodynamic stability, evidenced by binding energies (ΔE° int ) ranging from −8.33 −11.21 kcal mol −1 , alongside spontaneous complex formation indicated negative Gibbs free energy changes (‐ΔG°). investigation further corroborates its findings infrared (IR) Ultraviolet–Visible (UV–vis) spectroscopic analyses, which strongly correlate with experimental data. alignment not only substantiates theoretical vibrational modes electronic transitions computed silico but also augments reliability DFT method evaluating CTCs. Additionally, frontier molecular orbitals (FMOs) reveals that donor‐to‐acceptor occurs, accompanied a decrease HOMO‐LUMO gaps (ranging 2.85 3.68 eV). reduction indicates enhanced nonlinear optical (NLO) activity complexes. Most notably, first hyperpolarizability values (β total range 8.84 × 10 −30 17.09 esu, demonstrating these exhibit superior NLO capabilities compared urea. finding highlights their potential applicability advanced optoelectronics pharmaceutical sciences materials. In conclusion, insights gleaned this reinforce utility methods unveiling properties CTCs emphasize significance for exploration practical applications diverse scientific domains. robust consistency predictions results underscores efficacy powerful tool understanding characteristics

Language: Английский

Citations

1
Spatial ordering of excitons in the germanium/silicon nanosystems with germanium quantum dots DOI
Sergey I. Pokutnyi

Applied Physics A, Journal Year: 2025, Volume and Issue: 131(6)

Published: May 7, 2025

Language: Английский

Citations

0
Green synthesis of a novel bis-Schiff base derived from 4-N, N-dimethylaminobenzaldehyde and hexamethylenediamine: DFT study DOI
Vahideh Hadigheh Rezvan,

Alireza Afsaneh

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1313, P. 138744 - 138744

Published: May 26, 2024

Language: Английский

Citations

3
The substituent effect on pulsed laser beam self-action manifestation in azo-azomethine PMMA composites thin films in visible and near IR ranges DOI
Valeriia M. Ovdenko, Dmytro O. Komarenko,

Andriy V. Ronkovych

et al.

Optical Materials, Journal Year: 2024, Volume and Issue: 157, P. 116371 - 116371

Published: Oct. 31, 2024

Language: Английский

Citations

3
Molecular structures and optical properties of Schiff bases derived from pyrrole alkyl ketones and 1-aminophethalazine: DFT calculations DOI Creative Commons
Vahideh Hadigheh Rezvan,

Samaneh Barani Pour,

Jaber Jahanbin Sardroodi

et al.

Results in Chemistry, Journal Year: 2024, Volume and Issue: 12, P. 101907 - 101907

Published: Nov. 15, 2024

Language: Английский

Citations

2
Molecular docking and in vitro biological studies of a Schiff base ligand as anticancer and antibacterial agents DOI Creative Commons

Parisa Babaei,

Vahideh Hadigheh Rezvan,

Nastaran Sohrabi Gilani

et al.

Results in Chemistry, Journal Year: 2024, Volume and Issue: 7, P. 101517 - 101517

Published: Jan. 1, 2024

In this study, a bis-Schiff base ligand of N,N'-bis(4-dimethylaminobenzylidene)hexane-1,6-diamine (L) was obtained via condensation reaction N, N-dimethylaminobenzaldehyde and hexane-1,6-diamine. The characterized by various analysis tools such as FT-IR, 1H 13C NMR, Mass, DRS spectra, XRD, thermal analyses. inhibitory action also assessed against two gram-negative four gram-positive bacterial pathogens. Disk diffusion, MIC, MBC test results indicate that the investigated has antibacterial activity bacteria can be employed therapeutic candidate after further research. MTT assay used to study cytotoxicity on MCF-7 cell line calculate IC50. Cell treatment with in concentrations showed bis Schiff (IC50 = 6.27 ± 0.07 mgmL−1) is most significant. Assessment silico ADMET properties illustrates agreement Lipinski's rule five. Lastly, interaction between 1STE, 1Z11, 1AJ6 receptors examined using docking experiments. best conformation lowest affinity energy (−6.57 kcalmol−1) corresponds active site 1Z11 receptor.

Language: Английский

Citations

1