Cited by Potential VEGFR-2 inhibitors based on the molecular structures of imidazo[2,1-b]thiazole and matrine: Design, synthesis, in vitro evaluation of antitumor activity and molecular docking

Integrated in silico and in vitro discovery of a new anticancer thiadiazole analog targeting VEGFR-2 DOI

Ibrahim H. Eissa, Hazem Elkady, Walid E. Elgammal

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1312, P. 138641 - 138641

Published: May 15, 2024

Language: Английский

Citations

Anti-Cancer Activity, DFT and molecular docking study of new BisThiazolidine amide DOI

Haider A. Omran,

Ahmed A. Majed,

Kawkab Ali Hussein

et al.

Results in Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 101835 - 101835

Published: Oct. 1, 2024

Language: Английский

Citations

Synthesis, Characterization, Bioactivity Evaluation, and POM/DFT/Docking Analysis of Novel Thiazolidine Derivatives as Potent Anticancer and Antifungal Agents DOI

Ahmed A. Majed,

Qeaser R. Abdalzahra,

Hamsa Hussein Al-Hujaj

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(40)

Published: Oct. 1, 2024

Abstract A series of 2,2′‐(1,4‐phenylene)bis(N‐substituted phenylthiazolidine‐4‐amide) derivatives, denoted as (A 3–9 ), were synthesized, and characterized for their potential applications against prostate cancer cells (PC3), Candida albicans fungi. These compounds incorporate various substituents on the phenyl ring such 4‐NO 2 , 3‐NO 4‐COCH 3 4‐H, 4‐OCH CH 4‐Cl. The chemical structures these derivatives confirmed by NMR, FTIR, mass spectroscopy. Biological assays, utilizing MTT assay (PC3) disk diffusion fungi, conducted to evaluate bioactivity compounds. results revealed promising cytotoxic antifungal activities. Specifically, (IC 50 =69.74±0.96), 4 =63.64±0.950), 9 =57.14±0.88 μg/mL) exhibited notable potency PC3 cells, while 7 8 considerable efficacy with MIC 312 μg/mL. Moreover, density functional theory (DFT) simulations used study electronic properties reactivity descriptors energy gap ( E g ionization IP electron affinity EA (μ), hardness η global softness (σ), electronegativity (χ), electrophilicity (ω) gain a better understanding Structure‐Activity Relationship (SAR). Molecular docking analysis DNA Gyrase EGFR tyrosine kinase enzymes strong binding interactions investigated molecules within active sites, making them valuable candidates further development therapeutic agents fungal infections. POM indicates presence two pharmacophore sites (O1 δ− O2 ) (O3 O4 well antitumor NH1 δ+ (O4 NH2 ).

Language: Английский

Citations

Potential VEGFR-2 inhibitors based on the molecular structures of imidazo[2,1-b]thiazole and matrine: Design, synthesis, in vitro evaluation of antitumor activity and molecular docking DOI

Bin Zhou,

Yongquan Wei,

Jamal A.H. Kowah

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140747 - 140747

Published: Nov. 1, 2024

Language: Английский

Citations