A DFT study: ranking of antioxidant activity of various candidate molecules

Abstract

Oxidative stress is having a role in various disease pathogenesis, which include cancer, atherosclerosis, hypertension, and cardiovascular disease. Phenolic compounds have antioxidant functions, they have been reacted with free radicals that scavengers them. In this study three essential antioxidant mechanisms; HAT, SET-PT and SPLET have been examined to analyze the antioxidative activity of quercetin, kaempferol, ferulic acid, p-coumaric acid, BHA, ascorbyl palmitate and dodecyl gallate were calculated in both gas and ethanol phases with the DFT//M06-2X method, 6-31+G(d,p) and 6-311+G(d,p) basis set for eight phenolic compounds using Spartan 14. Antioxidant activities were ranked by calculated BDE, ETE, PA, IP, PDE and EHOMO and ELUMO values according to the obtained data. The results showed that BHA family have significantly superior antioxidant capacity than other studied compounds. Especially 3-BHA was found to be highest in the studied methods and phases when all the results obtained from the calculations were evaluated. © 2024 Elsevier B.V., All rights reserved.