Akademik Veri Yönetim Sistemi
Journal of Physical Organic Chemistry, cilt.36, sa.4, 2023 (SCI-Expanded)
Naturally occurring flavonoids, naringenin (N) and hesperetin (H), were theoretically investigated for their ability to scavenge nitric oxide, peroxy, and methoxy radicals in gas, water, and benzene solvent media. BMK/6-311+G(d,p) level of theory was used to for determine antiradical activity of the selected compounds and the calculation of reaction enthalpies related to three possible mechanisms of free radical scavenging activity, namely, hydrogen atom transfer (HAT), single electron transfer–proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET). When the results were examined, it was seen that the SET-PT mechanism was not an effective antioxidant effect mechanism in any solvent medium. In addition, in the absence of any radicals, HAT in the gas phase, SPLET in the water phase, and HAT and SPLET in the benzene phase are in competition. When the investigated antioxidants were examined in the presence of various radicals in terms of their antiradical scavenging properties, it was observed that the SET-PT mechanism was not possible in all radicals and all solvent phases due to positive ionization potential (IP) values. In addition, it was determined that the SPLET mechanism pathway was the most likely mechanism pathway with all the radicals examined. In addition, molecular docking calculations of the studied molecules were made to compare the activities against to human peroxiredoxin-5 (HP5), a protein with antioxidant properties.