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.
