Bazı Fenolik Bileşiklerin Yoğunluk Fonksiyonu Yöntemi ile Antioksidan Aktivitelerinin Tayin Edilmesi

Abstract

Oksidatif stresin başta kanser olmak üzere ateroskleroz, hipertansiyon ve kardiyovasküler hastalıklar gibi pek çok hastalığın patogenezinde rol oynadığı çeşitli araştırmalar sonucunda görülmüştür. Fenolik bileşikler ise insan sağlığı bakımından antioksidan fonksiyonları ile ön plana çıkan maddelerdir. Fenolik antioksidanların serbest radikaller ile reaksiyona girme eğilimi antioksidan aktiviteyi tanımlamaktadır. Bu çalışmada 10 adet fenolik bileşik gaz etanol ve su fazlarında Spartan 14 programı ile DFT//B3LYP metodu ve 6–31+G(d) temel seti ile HAT, SET-PT ve SPLET oksidasyon mekanizmaları gaz, su ve etanol fazlarında modellenmiştir. Elde edilen verilere göre BDE, ETE, PA, IP, PDE ve Δ(E_HOMO-E_LUMO) değerleri hesaplanarak antioksidan aktiviteleri sıralanmıştır. Yapılan hesaplamalardan elde edilen tüm sonuçlar değerlendirildiğinde bileşik 1 olarak tanımlanan 2-hexadecyl-2,5,7,8-tetramethylchroman-6-ol molekülünün antioksidan aktivitesi çalışılan yöntem ve fazlarda en yüksek olarak bulunmuştur.

Keywords

• B3LYP,HAT,SET-PT,SPLET,Antioksidan aktivite,DFT

Determination of Antioxidant Activities by Density Function Method of Some Phenolic Compounds

Abstract

Oxidative stress is implicated in various disease pathologies including cancer, atherosclerosis, hypertension, and cardiovascular disease. Phenolic compounds have antioxidant functions in terms of human health. The tendency of phenolic antioxidants to react with free radicals identifies their antioxidant activity. In this study, HAT, SET-PT and SPLET oxidation mechanisms were modeled in the gas, water and ethanol phases with the DFT // B3LYP method and 6-31+G(d) basis set with 10 phenolic compounds using Spartan 14. Antioxidant activities were ranked by calculated BDE, ETE, PA, IP, PDE and Δ(E_HOMO-E_LUMO) values ​​according to the obtained data. The antioxidant activity of 2-hexadecyl-2,5,7,8-tetramethylchroman-6-ol, identified as compound 1, was found to be highest in the methods and phases studied when all the results obtained from the calculations made were evaluated.

Keywords

• B3LYP,Antioxidant activity,HAT,SET-PT,SPLET,DFT

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