Siringaldehitten türetilen sekiz adet yeni 2,4,6-triarilpiridin tasarlandı ve tek basamaklı multi-komponent yöntemle sentezlendi. Bu bileşiklerin antioksidan aktiviteleri bilinen referans bileşiklerle kıyaslanarak değerlendirildi. Daha sonra, B3LYP teorisi ve SVP, TVZP temel setleri kullanılarak, sentezlenen bileşikler için kapsamlı bir teorik kuantum hesaplama yaklaşımı oluşturuldu ve radikal yakalama potansiyelini tanımlayan Fukui indeksleri adlı elektronik yapı tanımlayıcı parametreler belirlendi. Son olarak, teorik ve deneysel sonuçlar karşılaştırılarak yapı-etkinlik ilişkisi ortaya konuldu. Sonuç olarak, elde edilen bileşiklerin antioksidan aktivite potansiyeli teorik bir yaklaşımla da desteklendi.
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.
