Understanding the Interaction Mechanism between the Epinephrine Neurotransmitter and Small Gold Nanoclusters (Au_n; n = 6, 8, and 10): A Computational Insight.

ABSTRACT: In this study, the interaction between the neurotransmitter epinephrine and small gold nanoclusters (Au_nNCs) with n = 6, 8, and 10 is described by density functional theory calculations. The interaction of Au₆, Au₈, and Au₁₀ nanoclusters with epinephrine is governed by Au-X (X = N and O) anchoring bonding and Au···H-X conventional hydrogen bonding. The interaction mechanism of epinephrine with gold nanoclusters is investigated in terms of electronic energy and geometrical properties. The adsorption energy values for the most favorable configurations of Au₆NC@epinephrine, Au₈NC@epinephrine, and Au₁₀NC@epinephrine were calculated to be -17.45, -17.86, and -16.07 kcal/mol, respectively, in the gas phase

SUBMITTER: Yadav NP 

PROVIDER: S-EPMC10809666 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature