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

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.