TY - JOUR
T1 - A DFT study
T2 - ranking of antioxidant activity of various candidate molecules
AU - Atalay, V. E.
AU - Atish, I. S.
AU - Shahin, K. F.
AU - Kashikchi, E. S.
AU - Karahan, M.
N1 - Publisher Copyright:
© 2022, Azerbaijan State University of Economics. All rights reserved.
PY - 2022
Y1 - 2022
N2 - 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.
AB - 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.
KW - antioxidant activity
KW - DFT methods
KW - HAT, SET-PT and SPLET
KW - HOMO-LUMO
KW - M06-2X
UR - http://www.scopus.com/inward/record.url?scp=85201254956&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:85201254956
SN - 2790-234X
VL - 2
SP - 33
EP - 40
JO - UNEC Journal of Engineering and Applied Sciences
JF - UNEC Journal of Engineering and Applied Sciences
IS - 1
ER -