Synthesis, Computational Analysis, and Exploring Antiproliferative Activity of Triazolo- and Thiazolo-Pyrimidine Derivatives as Potential EGFR Inhibitors

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141789 - 141789

Published: Feb. 1, 2025

Language: Английский

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Antiproliferative Activity and Molecular Docking of Some Pyrazole‐Based Quinazolinone, Benzimidazole, and Tetrazinethione Derivatives

Journal of Biochemical and Molecular Toxicology, Journal Year: 2025, Volume and Issue: 39(1)

Published: Jan. 1, 2025

ABSTRACT Researchers are actively looking for novel anticancer medications because cancer is one of the leading causes mortality worldwide. A fascinating area study in medicinal chemistry screening antioxidants medicines, as have lately been used therapeutic candidates to combat a variety ailments aerobic species. Additionally, pyrazole‐based heterocycle synthesis productive approach drug development process. To ascertain molecular geometry and frontier orbital analysis, DFT simulation produced compounds was conducted. Compound 7 showed lowest energy gap hardness, while compound had maximum softness. Therefore, few quinazoline, benzimidazole, tetrazinethione derivatives based on pyrazoles that were synthesized our earlier work exhibited antioxidant qualities tested their vitro antiproliferative activity against MCF7 HCT116 cell lines. The two lines most effectively inhibited by sulfonamide tetrazinethione. docking toward CDK2 protein specified best score followed derivative 4 , compared doxorubicin roscovitine (kinase inhibitor). Most amino acids interacting with these involved interaction co‐crystallized ligand. Their favorable oral bioavailability drug‐likeness characteristics demonstrated modeling pharmacokinetics investigation. This research could help create drugs both efficient selective.

Language: Английский

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Design, Synthesis and Characterization of New Fused Pyrazole Systems: In Vitro Anti-bacterial, Anti-fungal, Antioxidant Evaluation, In Silico DFT and Molecular Docking Studies

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142163 - 142163

Published: March 1, 2025

Language: Английский

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Green and traditional one-pot synthesis techniques for bioactive quinoline derivatives: A review

Tetrahedron Green Chem, Journal Year: 2025, Volume and Issue: 5, P. 100062 - 100062

Published: Jan. 5, 2025

Language: Английский

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Design, Synthesis, Antiproliferative Activity and In Silico Studies of 2-Oxo-1,2-Dihydroquinolin Derivatives

Polycyclic aromatic compounds, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 16

Published: Feb. 4, 2025

Language: Английский

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In Silico ADME, DFT, and Antiproliferative Activity of Pyrazole-based Pyrimidinethione, Triazolethione, and Thiadiazolopyrimidine Derivatives

Russian Journal of General Chemistry, Journal Year: 2025, Volume and Issue: 95(2), P. 491 - 504

Published: Feb. 1, 2025

Language: Английский

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Ionic Liquid-Assisted Approaches in the Synthesis of Nitrogen-Containing Heterocycles: A Focus on 3- to 6-Membered Rings

Journal of Ionic Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 100146 - 100146

Published: March 1, 2025

Language: Английский

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Design, molecular docking and biological study of novel phenoxyquinoline bearing pyrazole scaffolds as potent anticancer agents

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142213 - 142213

Published: March 1, 2025

Language: Английский

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Synthesis, DFT investigation, molecular docking, drug-likeness and molecular dynamic analysis of new quinoxaline-based pyrazoline derivatives

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142405 - 142405

Published: April 1, 2025

Language: Английский

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Antioxidant activity, molecular docking, and modeling pharmacokinetics study of some benzo[f]quinoline candidates

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: May 13, 2025

Language: Английский

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