Akademik Veri Yönetim Sistemi
STRUCTURAL CHEMISTRY, cilt.33, sa.1, ss.267-279, 2022 (SCI-Expanded)
The antioxidant properties of methanol extract of above-ground parts of Alyssum virgatum, an endemic plant, were analyzed. Together with their total phenolic, flavonoid, and antioxidant capacities, their effects on reactive oxygen species were determined by experimental methods. The methanol extracts of A. virgatum plant appeared to exhibit in-vitro antioxidant activity. In particular, the extract of the plant was found to have a scavenging effect against hydrogen peroxide and hydroxyl radical. Total phenolic content was found to be 161.25 mg gallic acid per gram dry material. Total flavonoid content was found to be 119.89 mg quercetin per gram dry material. Total antioxidant capacity was determined as 94.92 mM alpha-tocopherol acetate per gram dry material. Moreover, the amount of the extract that caused 50% inhibition of hydrogen peroxide and hydroxyl radical was assayed as 29.24 mg mL(-1) and 46.04 mg mL(-1), respectively. Addition to the experimental studies, DFT, molecular docking, and ADME calculations were performed to determine antioxidant, biological activity, and drug properties of two main phenolic components of A. virgatum which are cinnamic acid and ferulic acid. DFT calculations were executed at B3LYP/6-311 + + G(d,p) level in Gaussian 16 software. The HAT, SET-PT, SPLET mechanisms, and the spin density analyses of the main components were investigated in detail. Molecular docking studies of the investigated main components were executed on the antioxidant proteins in Schrodinger 2020-3 program. Additionally, ADME properties of the mentioned main components were determined via QikProp module in the Schrodinger software. All theoretical studies showed that ferulic acid had better antioxidant, biological, and drug activities than cinnamic acid.