Work

Effects of Gold Nanoparticles on the Antioxidant Power of Gallic Acid: A Computational Investigation Using a Cluster Model

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide Computational approaches within the framework of density functional theory (DFT) are used to probe the effects of gold nanoparticles (AuNPs) on the antioxidant potency of gallic acid (H 4 GA), which is a prototypical polyphenolic acid. Four small gold clusters, Au n with n = 2, 3, 6, and 11, are employed as simple models to simulate the surface of AuNPs. The antioxidant capacity is evaluated through the ability to donate a hydrogen atom and to transfer an electron, which are characterized by the bond dissociation enthalpy (BDE) and ionization energy (IE) of the antioxidant, respectively. The reactions of both H 4 GA and its anionic conjugate H 3 GA – toward the hydroperoxyl radical (HOO • ) are examined following the formal hydrogen atom transfer (HAT) mechanism. The assembly of either H 4 GA or H 3 GA – on nanostructured Au surfaces can be used as an effective strategy to greatly improve the antioxidant activity, instead of modifying the chemical structure of the antioxidant. Molecular docking computations reveal some key interactions between GA-Au 11 clusters and lipoxygenases, highlighting their antioxidant potential. These findings emphasize the importance of specific molecular features in enhancing antioxidant activity and offering insights for the development of more effective antioxidants.

Source: ACS Omega

DOI: 10.1021/acsomega.5c03489

Authors: Nhu Y Nguyen-Thi, Tran Thi Ngoc Thao, Pham Thi Bich Thao, Minh Tho Nguyen, Pham Vu Nhat

Institutions: Can Tho University, Trường Đại học Kỹ thuật - Công nghệ Cần Thơ, VinUniversity

Language: English

Topic: Free Radicals and Antioxidants

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,935

Funder: Bộ Giáo dục và Ðào tạo