Work

Synthesis, biological investigation, and in silico studies of 2-aminothiazole sulfonamide derivatives as potential antioxidants

Year: 2024

Type: article

Abstract: was the most promising one with potent DPPH and SOD (%DPPH = 90.09 %, %SOD = 99.02 %). However, none of these compounds are active antimicrobial agents. Quantitative structure-activity relationship (QSAR) modeling was performed in which the key findings were further used to guide the rational design of additional derivatives. Two antioxidant QSAR models (i.e., DPPH and SOD) were constructed using multiple linear regression (MLR) with good predictive performance. An additional set of structurally modified compounds were designed based on QSAR findings to finally obtain 112 newly designed compounds in which their activities (DPPH and SOD) were predicted. Most of the modified compounds performed better activities than their prototypes. Mass, polarizability, electronegativity, the presence of C-F bond, van der Waals volume, and structural symmetry were revealed as key properties influencing antioxidant activities. In summary, this study demonstrated the combination used of chemical synthesis, experimental assays, and computer-aided drug design for developing novel antioxidants for potential medicinal applications. See also the graphical abstract(Fig. 1).

Source: EXCLI journal

DOI: 10.17179/excli2024-7855