Computational insights into the adsorption of norepinephrine neurotransmitter onto B12N12 nanocage

• Published in: Diamond and related materials Vol. 149; p. 111600
• Main Authors: Yadav, T., Shakerzadeh, E., Goswami, S., Tahmasebi, E., Adam, J., Garai, S.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.11.2024
• Subjects: Adsorption; B12N12 nanocage; DFT; Norepinephrine; B12N12 nanocage; Norepinephrine; DFT; Adsorption
• ISSN: 0925-9635
• DOI: 10.1016/j.diamond.2024.111600

The present study reports the adsorption behaviour of norepinephrine neurotransmitter onto boron nitride (B12N12) nanocage to explore its suitability for targeted drug delivery. The potential use of B12N12 nanocage for targeted drug delivery of norepinephrine has been analyzed by computing geometrical and electronic properties and adsorption energies in various possible norepinephrine@B12N12 nanohybrids. All quantum chemical calculations for geometry optimization and vibrational frequency analysis have been performed at the DFT/B3LYP/6-311G(d,p) level of theory. Norepinephrine adsorbs onto B12N12 nanocage via C-H···π, N-H···π, O-H···π, O-H···N hydrogen bond, OB and NB dative bonds. The nanohybrid of norepinephrine@B12N12, in its most favourable configuration, offers −33.31 kcal/mol in the gas phase, reflecting the potential of the B12N12 nanocage for drug delivery applications of norepinephrine. The effect of the aqueous medium on adsorption energy and electronic properties of the most favourable nanohybrid has also been investigated. Natural bond orbital (NBO) computations have assessed net charge transfer between norepinephrine and the B12N12 nanocage. Moreover, ab initio molecular dynamics (AIMD) simulations have been performed to ensure the thermal stability of the studied nanohybrid. [Display omitted] •Interaction of norepinephrine neurotransmitter with B12N12 nanocage was explored.•Adsorption energies of norepinephrine@B12N12 nanohybrids were computed.•Various electronic properties of norepinephrine@B12N12 nanohybrid were computed.•Thermochemical properties of norepinephrine@B12N12 nanohybrid were studied.