Anticancer Activity, DFT, Molecular Docking, ADMET, and Molecular Dynamics Simulations Investigations of Schiff Base Derived From 2,3‐Diaminophenazine and Its Metal Complexes DOI Open Access
Saleh M. Bufarwa, Mustapha Belaidi, Leila M. Abbass

et al.

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 39(1)

Published: Dec. 19, 2024

ABSTRACT 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 Cd(II) 5 were synthesized characterized, demonstrating a significant biological activity. This study investigates their anticancer potential, specifically against prostate cancer. The exhibited notable reductions in cancer cell viability, with IC 50 values of 0.531 μM Ni(II), 0.630 Cu(II), 0.655 Co(II), comparable the standard drug enzalutamide. complex showed highest efficacy, while displayed lowest (IC = 0.648 μM). presence phenazine ring these enhances DNA binding, contributing to effects. HOMO‐LUMO calculations revealed energy gaps ranging 2.525 3.294 eV, indicating varying reactivity potential for interactions. Molecular docking studies that compound binding affinity (−9.19 kcal/mol) cancer‐related receptor, hydrogen bond dynamics simulations over 100 ns demonstrated stable RMSD below 1.5 Å, RMSF analysis provided insights into protein flexibility. ADMET favorable drug‐like properties, including good gastrointestinal absorption (> 30%), high blood–brain barrier permeability (LogBBB 0.64), human intestinal (68.47%–88.79%). No inhibition CYP2D6 was observed, suggesting low risk drug–drug These base‐metal show promising activity profiles, as therapeutic agents treatment.

Language: Английский

Advances in Coordination Chemistry of Schiff Base Complexes: A Journey from Nanoarchitectonic Design to Biomedical Applications DOI
Ahmad Abd‐El‐Aziz, Zexuan Li, Xinyue Zhang

et al.

Topics in Current Chemistry, Journal Year: 2025, Volume and Issue: 383(1)

Published: Feb. 3, 2025

Language: Английский

Citations

1
Comparison of Reported Antibiotic Treatment in Chicken Farming and Antibiotic-Resistant (E. coli) in Commercial Poultry Meat DOI Creative Commons
A. Gomaa,

Suad Abdul-Hadi,

Najah Abdulrahim Mohamad

et al.

AlQalam Journal of Medical and Applied Sciences, Journal Year: 2025, Volume and Issue: unknown, P. 96 - 100

Published: Jan. 14, 2025

This study investigates the prevalence and antimicrobial resistance of Escherichia coli in poultry meat sold Al Bayda, Libya. A total 37 chicken samples were analyzed for to 12 antibiotics, using disk diffusion method. The results indicated high rates, particularly ampicillin, ampicillin-sulbactam, cefazolin, tetracycline, with 48% isolates exhibiting multidrug resistance. Conventionally reared showed significantly higher gentamicin, commonly used egg vaccines. found no significant differences across production categories, but brand-specific factors strongly associated levels. These findings suggest that antibiotic use production, conventional systems, contributes increased resistance, emphasizing need improved regulations monitoring all stages ensure food safety reduce spread

Language: Английский

Citations

0
DNA gyrase inhibition by Ni(II)-Schiff base complexes via in silico molecular docking studies: Spectroscopic, DFT calculations and in vitro pharmacological assessment DOI Creative Commons
Ikechukwu P. Ejidike, Amani Direm, Cemal Parlak

et al.

Results in Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 102219 - 102219

Published: March 1, 2025

Language: Английский

Citations

0
Exploring the anti-colon cancer potential of febuxostat-based mixed metal complexes with 2,2′-bipyridine: MTT assay, toxicity evaluation, prediction profiles, and computational studies DOI
Leila M. Abbass, Mustapha Belaidi, Saleh M. Bufarwa

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114460 - 114460

Published: April 1, 2025

Language: Английский

Citations

0
Anticancer Activity, DFT, Molecular Docking, ADMET, and Molecular Dynamics Simulations Investigations of Schiff Base Derived From 2,3‐Diaminophenazine and Its Metal Complexes DOI Open Access
Saleh M. Bufarwa, Mustapha Belaidi, Leila M. Abbass

et al.

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 39(1)

Published: Dec. 19, 2024

ABSTRACT 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 Cd(II) 5 were synthesized characterized, demonstrating a significant biological activity. This study investigates their anticancer potential, specifically against prostate cancer. The exhibited notable reductions in cancer cell viability, with IC 50 values of 0.531 μM Ni(II), 0.630 Cu(II), 0.655 Co(II), comparable the standard drug enzalutamide. complex showed highest efficacy, while displayed lowest (IC = 0.648 μM). presence phenazine ring these enhances DNA binding, contributing to effects. HOMO‐LUMO calculations revealed energy gaps ranging 2.525 3.294 eV, indicating varying reactivity potential for interactions. Molecular docking studies that compound binding affinity (−9.19 kcal/mol) cancer‐related receptor, hydrogen bond dynamics simulations over 100 ns demonstrated stable RMSD below 1.5 Å, RMSF analysis provided insights into protein flexibility. ADMET favorable drug‐like properties, including good gastrointestinal absorption (> 30%), high blood–brain barrier permeability (LogBBB 0.64), human intestinal (68.47%–88.79%). No inhibition CYP2D6 was observed, suggesting low risk drug–drug These base‐metal show promising activity profiles, as therapeutic agents treatment.

Language: Английский

Citations

3