{"title":"阴离子交换对 1-甲基-3-(4-乙烯基苄基)咪唑-3-鎓氯化物/双(三氟甲基磺酰基)亚胺/六氟磷酸盐的结构、抗菌活性和分子对接的影响：实验和 DFT 方法","authors":"Abdelkader Tahir , Mohamed Belhocine , Djilali Bassou , Riadh Bourzami , Fayçal Dergal , Louiza Ouksel , Mansour Debdab , Zakaria Benladghem , Abdelkader Ammari , Wafaa Kendil , Somia Bouktab , Ahmed Haouzi , Yassine Chaker , K․L. Chai , Azizan Ahmad","doi":"10.1016/j.jil.2024.100115","DOIUrl":null,"url":null,"abstract":"<div><div>The impact of NTF<sub>2</sub><sup>−</sup> and PF<sub>6</sub><sup>−</sup> anions on the physical, chemical and antibacterial characteristics of ionic liquids (ILs) based 1-methyl-3-(4-vinylbenzyl) imidazol-3-ium VBMIM<sup>+</sup> cations is the subject of this work. The molecular structures were compared to the DFT-optimized ones after being investigated experimentally using FTIR and NMR spectroscopy. As a result, the different vibrational modes were identified and assigned. However, DSC and TGA have been used to examine the thermal properties of the ILs. The compounds depicted good thermal stability. Furthermore, different parameters were computed to get insights on the stability and reactivity of the chemical. The ILs were tested for their antibacterial and fungicidal activities against nine reference strains of gram-negative and gram-positive bacteria. Finally, the discovered biological results were supported by the molecular docking analysis.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"4 2","pages":"Article 100115"},"PeriodicalIF":0.0000,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Anion exchange effect on structural, antibacterial activity and molecular docking of 1-methyl-3-(4-vinylbenzyl) imidazol-3-ium chloride/bis(trifluoromethylsulfonyl)imide/hexaflurophosphate: Experimental and DFT approach\",\"authors\":\"Abdelkader Tahir , Mohamed Belhocine , Djilali Bassou , Riadh Bourzami , Fayçal Dergal , Louiza Ouksel , Mansour Debdab , Zakaria Benladghem , Abdelkader Ammari , Wafaa Kendil , Somia Bouktab , Ahmed Haouzi , Yassine Chaker , K․L. Chai , Azizan Ahmad\",\"doi\":\"10.1016/j.jil.2024.100115\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The impact of NTF<sub>2</sub><sup>−</sup> and PF<sub>6</sub><sup>−</sup> anions on the physical, chemical and antibacterial characteristics of ionic liquids (ILs) based 1-methyl-3-(4-vinylbenzyl) imidazol-3-ium VBMIM<sup>+</sup> cations is the subject of this work. The molecular structures were compared to the DFT-optimized ones after being investigated experimentally using FTIR and NMR spectroscopy. As a result, the different vibrational modes were identified and assigned. However, DSC and TGA have been used to examine the thermal properties of the ILs. The compounds depicted good thermal stability. Furthermore, different parameters were computed to get insights on the stability and reactivity of the chemical. The ILs were tested for their antibacterial and fungicidal activities against nine reference strains of gram-negative and gram-positive bacteria. Finally, the discovered biological results were supported by the molecular docking analysis.</div></div>\",\"PeriodicalId\":100794,\"journal\":{\"name\":\"Journal of Ionic Liquids\",\"volume\":\"4 2\",\"pages\":\"Article 100115\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-09-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Ionic Liquids\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2772422024000387\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Ionic Liquids","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2772422024000387","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
NTF2- 和 PF6- 阴离子对基于 1-甲基-3-（4-乙烯基苄基）咪唑-3-鎓 VBMIM+ 阳离子的离子液体（ILs）的物理、化学和抗菌特性的影响是本研究的主题。在使用傅立叶变换红外光谱和核磁共振光谱进行实验研究之后，将分子结构与 DFT 优化的分子结构进行了比较。结果，确定并分配了不同的振动模式。然而，DSC 和 TGA 被用来检测 IL 的热特性。这些化合物具有良好的热稳定性。此外，还计算了不同的参数，以深入了解化学物质的稳定性和反应性。针对九种参考菌株（革兰氏阴性菌和革兰氏阳性菌）测试了这些 IL 的抗菌和杀真菌活性。最后，分子对接分析支持了所发现的生物学结果。
Anion exchange effect on structural, antibacterial activity and molecular docking of 1-methyl-3-(4-vinylbenzyl) imidazol-3-ium chloride/bis(trifluoromethylsulfonyl)imide/hexaflurophosphate: Experimental and DFT approach
The impact of NTF2− and PF6− anions on the physical, chemical and antibacterial characteristics of ionic liquids (ILs) based 1-methyl-3-(4-vinylbenzyl) imidazol-3-ium VBMIM+ cations is the subject of this work. The molecular structures were compared to the DFT-optimized ones after being investigated experimentally using FTIR and NMR spectroscopy. As a result, the different vibrational modes were identified and assigned. However, DSC and TGA have been used to examine the thermal properties of the ILs. The compounds depicted good thermal stability. Furthermore, different parameters were computed to get insights on the stability and reactivity of the chemical. The ILs were tested for their antibacterial and fungicidal activities against nine reference strains of gram-negative and gram-positive bacteria. Finally, the discovered biological results were supported by the molecular docking analysis.
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