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

Autor: Yadav NP; School of Electrical and Electronics Information Engineering, Hubei Polytechnic University, NO.16 North Guilin Road, Huangshi, Hubei 435003, China., Yadav T; Department of Basic Sciences, IITM, IES University, Bhopal, MP 462044, India., Pattanaik S; Sri Satya Sai University of Technology & Medical Sciences, Sehore, MP 466002, India., Shakerzadeh E; Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahwaz 6135783151, Iran., Chakroborty S; Department of Basic Sciences, IITM, IES University, Bhopal, MP 462044, India., Xiaofeng C; School of Electrical and Electronics Information Engineering, Hubei Polytechnic University, NO.16 North Guilin Road, Huangshi, Hubei 435003, China., Vishwkarma AK; Department of Physics, Institute of Science, Banaras Hindu University, Varanasi 221005, India., Pathak A; Department of Physics, Institute of Science, Banaras Hindu University, Varanasi 221005, India., Malviya J; Department of Life Sciences and Biological Sciences, IES University, Bhopal, MP 462044, India., Pandey FP; Scitechesy Research and Technology Private Limited, Central Discovery Center, Banaras Hindu University, Varanasi 221005, India.
Jazyk: angličtina
Zdroj: ACS omega [ACS Omega] 2024 Jan 08; Vol. 9 (3), pp. 3373-3383. Date of Electronic Publication: 2024 Jan 08 (Print Publication: 2024).
DOI: 10.1021/acsomega.3c06382
Abstrakt: In this study, the interaction between the neurotransmitter epinephrine and small gold nanoclusters (Au n NCs) with n = 6, 8, and 10 is described by density functional theory calculations. The interaction of Au 6 , Au 8 , and Au 10 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 Au 6 NC@epinephrine, Au 8 NC@epinephrine, and Au 10 NC@epinephrine were calculated to be -17.45, -17.86, and -16.07 kcal/mol, respectively, in the gas phase. The results indicate a significant interaction of epinephrine with Au n NCs and point to the application of the biomolecular complex Au n NC@epinephrine in the fields of biosensing, drug delivery, bioimaging, and other applications. In addition, some important electronic properties, namely, the energy gap between HOMO and LUMO, the Fermi level, and the work function, were computed. The effect of aqueous media on adsorption energy and electronic parameters for the most favorable configurations was also studied to explore the influence of physical biological conditions.
Competing Interests: The authors declare no competing financial interest.
(© 2024 The Authors. Published by American Chemical Society.)
Databáze: MEDLINE
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