Alcohol-free synthesis, biological assessment, in vivo toxicological evaluation, and in silico analysis of novel silane quaternary ammonium compounds differing in structure and chain length as promising disinfectants
Tagorti, Ghada (Akdeniz University. Department of Biology)
Yalçın, Burçin (Akdeniz University. Department of Biology)
Güneş, Merve (Akdeniz University. Department of Biology)
Burgazlı, Ayşen Yağmur (Akdeniz University. Department of Biology)
Kuruca, Tuğçe (Akdeniz University. Department of Chemistry)
Cihanoğlu, Neslihan (Akdeniz University. Department of Chemistry)
Akarsu, Esin (Akdeniz University. Department of Chemistry)
Kaya, Nuray (Akdeniz University. Department of Biology)
Marcos Dauder, Ricardo (Universitat Autònoma de Barcelona. Departament de Genètica i de Microbiologia)
Kaya, Bülent (Akdeniz University. Department of Biology)

Data:	2024
Resum:	Quaternary ammonium compounds (QACs) are commonly used as disinfectants for industrial, medical, and residential applications. However, adverse health outcomes have been reported. Therefore, biocompatible disinfectants must be developed to reduce these adverse effects. In this context, QACs with various alkyl chain lengths (C12-C18) were synthesized by reacting QACs with the counterion silane. The antimicrobial activities of the novel compounds against four strains of microorganisms were assessed. Several in vivo assays were conducted on Drosophila melanogaster to determine the toxicological outcomes of Si-QACs, followed by computational analyses (molecular docking, simulation, and prediction of skin sensitization). The in vivo results were combined using a cheminformatics approach to understand the descriptors responsible for the safety of Si-QAC. Si-QAC-2 was active against all tested bacteria, with minimal inhibitory concentrations ranging from 13. 65 to 436. 74 ppm. Drosophila exposed to Si-QAC-2 have moderate-to-low toxicological outcomes. The molecular weight, hydrophobicity/lipophilicity, and electron diffraction properties were identified as crucial descriptors for ensuring the safety of the Si-QACs. Furthermore, Si-QAC-2 exhibited good stability and notable antiviral potential with no signs of skin sensitization. Overall, Si-QAC-2 (C14) has the potential to be a novel disinfectant.
Nota:	Altres ajuts: acords transformatius de la UAB
Drets:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Llengua:	Anglès
Document:	Article ; recerca ; Versió publicada
Matèria:	DNA damage ; Drosophila melanogaster ; Genotoxicity ; Oxidative stress
Publicat a:	Journal of hazardous materials, Vol. 466 (March 2024) , art. 133470, ISSN 1873-3336

DOI: 10.1016/j.jhazmat.2024.133470
PMID: 38246053

14 p, 7.3 MB

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