Akşit, Hüseyin; Şimşek, Samed; Akşit, Zeynep; Atahan, Alparslan; Musatat, Ahmad Badreddin; Albayrak, Esra Nur

Eight novel 2,4,6-triarylpyridines derived from syringaldehyde were designed and synthesized via a multicomponent one-step preparation method. Those compounds were evaluated for their antioxidant activities comparing with known reference compounds. In the studied series, toluyl, methoxyphenyl, and pyridinyl-bearing derivatives exhibited considerable antioxidant activities. Meanwhile, using the B3LYP theory and SVP, TZVP basis sets, a comprehensive theoretical quantum computing approach for the synthesized compounds was established and electronic structure descriptive parameters called Fukui indices describing the radical scavenging potential were determined. Finally, the structure-activity relationship was revealed by comparing the theoretical and experimental outputs. As a result, the potential antioxidant activity of the studied compounds was also supported by a theoretical approach.