B12N12 Nanocage as Nanovector for Interaction with Anti-Neurodegenerative Drug Levodopa: Quantum Mechanical Simulations

Levodopa, LD, (3, 4-dihydroxy phenyl alanine), is the natural isomer of the immediateprecursor of dopamine, a product of tyrosine hydroxylase [1,2]. Levodopa is the precursor tothe neurotransmitters dopamine, norepinephrine (noradrenaline), and epinephrine(adrenaline) collectively known as catecholamines. People with Parkinson’s disease havedepleted levels of dopamine, and LD is used to increase dopamine in the brain, which reducesthe symptoms of Parkinson’s disease [3].During the last decade, boron nitride fullerene-like cages of (BN)n nanostructures haveattracted considerable attention which can be attributed to their high-temperature stability,low dielectric constant, large thermal conductivity, wide-band gap, and oxidation resistance[4,5].In the present work, the interaction between Levodopa as an anti-neurodegenerative drugwith B12N12 nano-cage using density functional theory based on the analysis of the structures,energies, electronic structures, and stability was investigated.