Catalytic response and molecular simulation studies in the development of synthetic routes in trimeric triaryl pyridinium type ionic liquids

Under conventional and silica-supported Muffle furnace methods, water-soluble substituted trimeric triaryl pyridinium cations with various inorganic counter anions are synthesized. The solvent-free synthesis method is superior to the conventional method in terms of non-toxicity, quicker reaction tim...

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Bibliographic Details
Published in:	Scientific reports Vol. 13; no. 1; p. 4453
Main Authors:	Tamilarasan, Ramalingam, Subramani, Annadurai, Sasikumar, G., Ganapathi, Pandurangan, Karthikeyan, S., Ponnusamy, Sasikumar, Albukhaty, Salim, Mohammed, Mustafa K. A., Al-aqbi, Zaidon T., Al-Doghachi, Faris A. J., Ahmed, Duha S., Taufiq-Yap, Yun Hin
Format:	Journal Article
Language:	English
Published:	London Nature Publishing Group UK 17-03-2023 Nature Publishing Group Nature Portfolio
Subjects:	631/1647 631/45 639/638 Anions Cations Chemistry Humanities and Social Sciences Hydrophobicity Ionic Liquids - chemistry Ions Ligands Molecular Docking Simulation multidisciplinary Pyridinium Pyridinium Compounds - pharmacology Science Science (multidisciplinary) Silica Simulation Solvents Sulfur Toxicity Vascular Endothelial Growth Factor Receptor-2 - metabolism Vascular endothelial growth factor receptors
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Summary:	Under conventional and silica-supported Muffle furnace methods, water-soluble substituted trimeric triaryl pyridinium cations with various inorganic counter anions are synthesized. The solvent-free synthesis method is superior to the conventional method in terms of non-toxicity, quicker reaction times, ease of workup, and higher yields. Trimeric substituted pyridinium salts acted as excellent catalytic responses for the preparation of Gem-bisamide derivatives compared with available literature. To evaluate the molecular docking, benzyl/4-nitrobenzyl substituted triaryl pyridinium salt compounds with VEGFR-2 kinase were used with H-bonds, π–π stacking, salt bridges, and hydrophobic contacts. The results showed that the VEGFR-2 kinase protein had the most potent inhibitory activity. Intriguingly, the compound [NBTAPy]PF 6 - had a strongly binds to VEGFR-2 kinase and controlled its activity in cancer treatment and prevention.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	2045-2322 2045-2322
DOI:	10.1038/s41598-023-31476-0