A combination of experimental research and computational chemistry in investigating antioxidant potential of gallic acid
Vol. 132 No. 1A (2023), Original Article
Vol. 132 No. 1A (2023)

A combination of experimental research and computational chemistry in investigating antioxidant potential of gallic acid

Original Article
https://doi.org/10.26459/hueunijns.v132i1A.6892
Published 2023-03-31
Dinh Quy Huong*
Department of Chemistry, University of Education, Hue University, 34 Le Loi St., Hue, Vietnam
http://orcid.org/0000-0002-2610-7151
PDF (Vietnamese)

Keywords

quantum chemical calculation
reaction mechanism
antioxidant gallic acid
tính toán hoá lượng tử
cơ chế phản ứng
chống oxi hoá

How to Cite

1.
Đinh QH. A combination of experimental research and computational chemistry in investigating antioxidant potential of gallic acid. hueuni-jns [Internet]. 2023Mar.31 [cited 2024Nov.14];132(1A):41-8. Available from: http://222.255.146.83/index.php/hujos-ns/article/view/6892
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Abstract

The antioxidant capacity of 3,4,5-trihydroxybenzoic acid (gallic acid) was investigated with spectroscopic methods, including 2,2-diphenyl-1-picrylhydrazyl (DPPH•), 2,2'-azinobis(3)-ethylbenzothiazoline-6-sulfonate) (ABTS•+), and phosphomolybdenum and quantum chemical calculations at the theoretical level of w-B97XD/6-311++G(d,p). The results show that gallic acid had stronger DPPH• and ABTS•+ free radical scavenging ability than trolox with IC50DPPH and IC50ABTS values ​​of 2.23 ± 0.02 and 12.20 ± 0.03 μM. In the phosphomolybdenum method, Mo(VI) to Mo(V) reducing ability of gallic acid was equivalent to that of trolox. According to quantum research results, the reaction mechanism between gallic acid and HOO• is primarily the hydrogen atom transfer.

https://doi.org/10.26459/hueunijns.v132i1A.6892
PDF (Vietnamese)

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