In silico investigation on interaction of small Ag6 nano-particle cluster with tyramine neurotransmitter

Subhendu Chakroborty; E. Shakerzadeh; T. Yadav; Nilima Priyadarsini Mishra; Arundhati Barik; Versha Upadhyay; Abhilasha; Siba Soren; Jitendra Malviya; Amiya Ranjan Panda; Kartik Uniyal; Narendra Kumar; Shradha Wagadre; F. P. Pandey

doi:10.1038/s41598-023-45847-0

Scientific Reports (Nov 2023)

In silico investigation on interaction of small Ag6 nano-particle cluster with tyramine neurotransmitter

Subhendu Chakroborty,
E. Shakerzadeh,
T. Yadav,
Nilima Priyadarsini Mishra,
Arundhati Barik,
Versha Upadhyay,
Abhilasha,
Siba Soren,
Jitendra Malviya,
Amiya Ranjan Panda,
Kartik Uniyal,
Narendra Kumar,
Shradha Wagadre,
F. P. Pandey

Affiliations

Subhendu Chakroborty: Department of Basic Sciences, IITM, IES University
E. Shakerzadeh: Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz
T. Yadav: Department of Basic Sciences, IITM, IES University
Nilima Priyadarsini Mishra: Department of Chemistry, Indian Institute of Technology Ropar
Arundhati Barik: CIPET: Institute of Petrochemicals Technology [IPT]
Versha Upadhyay: Botany Department, Maya Group of Colleges Dehradun
Abhilasha: Dolphin PG Institute of Biomedical and Natural Sciences
Siba Soren: Department of Chemistry, Govt. Women’s College
Jitendra Malviya: Department of Life Sciences & Biological Sciences, IES University
Amiya Ranjan Panda: Kabi Samrat Upendra Bhanja (KSUB) College
Kartik Uniyal: Department of Biochemistry and Biotechnology, Sardar Bhagwan Singh University Balawala
Narendra Kumar: Alpine Institute of Management and Technology Dehradun (Uttarakhand)
Shradha Wagadre: Department of Basic Sciences, IITM, IES University
F. P. Pandey: Scitechesy Research and Technology Private Limited, Central Discovery Center, Banaras Hindu University

DOI: https://doi.org/10.1038/s41598-023-45847-0
Journal volume & issue: Vol. 13, no. 1
pp. 1 – 9

Abstract

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Abstract The interaction of tyramine neurotransmitter with silver nano-particle (Ag6) cluster is explored in terms of the molecular structure, electronic properties and NBO analysis of tyramine-AgNPs bio-molecular conjugate. The adsorption mechanism of tyramine onto the Ag6 cluster has been investigated through computing of the electronic and geometrical properties in addition to the adsorption energies in various possible configurations. The magnitude of adsorption energy corresponding to the most favorable tyramine-Ag6 bio-molecular conjugate has been computed to be − 14.36 kcal/mol in the gas phase, which infers a good adsorption of tyramine with AgNPs cluster suggesting the practical applications of tyramine-AgNPs bio-molecular conjugates in bio-sensing, drug delivery, bio-imaging and other applications. Different electronic properties such as the energy gap of HOMO–LUMO, Fermi level and work function have been investigated in detail. Moreover, the effect of aqueous media on adsorption energy and electronic properties of the most favorable tyramine-AgNPs bio-molecular conjugate is investigated in order to understand the impact of the real biological situation.

Published in Scientific Reports

ISSN: 2045-2322 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Medicine; Science
Website: https://www.nature.com/srep/

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