Theoretical investigation on interaction of octopamine neurotransmitter with BN nanocage
Year: 2025
Type: article
Abstract: The present investigation addresses the adsorptive response of octopamine neurotransmitter onto the surface of B 12 N 12 nanocage with density functional theory (DFT) at B3LYP/6–311G(d,p) level of theory. Accordingly, the adsorption behaviour and electronic properties such as HOMO and LUMO energies, chemical potential, Fermi energy, and work function have been explored. The calculations consequences three possible configuration of octopamine@B 12 N 12 nanohybrid offering configuration-(a) as the most favourable configuration with the adsorption energy value of -33.52 kcal/mol. The natural bond orbital (NBO) assessment revealed a charge transfer of 0.382 | e | from octopamine to B 12 N 12 nanocage, indicating the charge transfer direction from drug to cage. Also, the energy gap of considered nanocage shows reduction by 14% upon interaction with octopamine neurotransmitter. The influence of aqueous medium on the adsorption energy and electronic properties have been also considered.
Source: Chemical Physics Impact
Authors: Tarun Yadav, Ehsan Shakerzadeh, Vetrivelan Vaithiyanathan, Vaibhav Jaiswal, Dileep Kumar Gupta, Anchit Modi, Pradeep Kumar
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,520
OpenAlex ID: W4417246306