Molecular docking and A DFT study on the antiradical activity of naringenin and hesperetin with nitric oxide, peroxy, and methoxy radicals
Yazarlar (2)
Öğr. Gör. Dr. Şaban ERDOĞAN Yalova Üniversitesi, Türkiye
Doç. Dr. Dilara Özbakır Işın Sivas Cumhuriyet Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Journal of Physical Organic Chemistry (Q2) | ||
| Dergi ISSN | 0894-3230 Dergi Bilgileri (2023) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 04-2023 |
| Kabul Tarihi | 13-12-2022 | Yayınlanma Tarihi | 23-12-2022 |
| Cilt / Sayı / Sayfa | 36 / 4 / 1–10 | DOI | 10.1002/poc.4479 |
| Makale Linki | http://dx.doi.org/10.1002/poc.4479 | ||
| UAK Araştırma Alanları |
Organik Kimya
Teorik Kimya
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| Özet |
| 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 … |
| Anahtar Kelimeler |
| DFT | flavonoids | hesperetin | naringenin | radical | reactive nitrogen species |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 2 |
| Scopus | 2 |
| Google Scholar | 4 |