Evaluation of Free Radical Scavenging Ability of Triazole-3-Thiol: A Combination of Experimental and Theoretical Approaches

Chúng tôi vui mừng thông báo rằng TS. Ngô Sơn Tùng và các đồng nghiệp gần đây đã xuất bản công trình của họ có tựa đề "Evaluation of Free Radical Scavenging Ability of Triazole-3-Thiol: A Combination of Experimental and Theoretical Approaches " trên tạp chí ACS Omega

Tóm tắt:

An assessment of the free radical scavenging potential of 4-amino-5-phenyl-4H-1,2,4-triazole-3-thiol (AT) and 4-amino-5-(4-pyridyl)-4H-1,2,4-triazole-3-thiol (AP) involved a combination of experimental methodologies and theoretical calculations. In the 2,2-diphenyl-1-picrylhydrazyl (DPPH^•) assay, AT exhibited an heightened efficacy in scavenging DPPH^• radicals compared to AP. This was evidenced by the notably lower IC_50DPPH value observed for AT (1.3 × 10^–3 ± 0.2 × 10^–3 M) in comparison to AP (2.2 × 10^–3 ± 0.1 × 10^–3 M). Similarly, in the 2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonate) (ABTS^•+) test, AT exhibited superior ability in neutralizing ABTS^•+ free radical cations compared to AP, with the computed IC_50ABTS values of 4.7 × 10^–5 ± 0.1 × 10^–5 M for AT and 5.5 × 10^–5 ± 0.2 × 10^–5 M for AP. Density functional theory served as the tool for evaluating the correlation between structural attributes and the antioxidant efficacy of the studied molecules. The findings highlighted the flexibility of hydrogen atoms within NH and NH₂ groups to nucleophilic attacks, indicative of their pivotal role in the scavenging mechanism. Furthermore, investigations into the interactions between AT and AP with the free radical HOO^• revealed predominantly the reaction via the hydrogen atom transfer mechanism. Both experimental observations and theoretical deductions collectively affirmed AT’s superior free radical scavenging ability over AP in the gas phase and ethanol.