Nanomedicine and Drug Delivery

Neutral radical acetylcholine molecule (ACh) play important role in the transmission of peripheral nerve signals and in the processes of the central nervous system which are related with consciousness but also might be employed for the therapy of brain and other nervous system tumors.

Molecular complex containing two ACh molecules and photoactive hypericin molecule (see in the center of Figure) in acetonitrile or in water molecules environments were investigated using quantum mechanical various density functional methods.The neutral radical ACh molecule is not regular, because its nitrogen atom possesses four chemical bonds with carbon atoms (see in the right of Figure), even though it typically forms only 3 single bonds therefore ACh molecule possesses one single unpaired electron spin.

During 2002-2004 years research efforts at Los Alamos National Laboratory (LANL) focused on constructing a quantum computer based on regular arrays build from neutral radical molecules possessing one single unpaired electron spin. The idea was built on the ability to manipulate individual electron spins in some kind of a solid matrix or lattice1-3. It was suggested that self-assembled monolayer systems could be used to create a macroscopic ensemble of quantum entangled 3-spin groups as a first step in quantum information processing4,5. The spins of such a group could be connected by dipole–dipole quantum couplings. Application of a non-uniform external magnetic field could allow selective excitation of every spin inside the group. The proper sequence of resonant electromagnetic pulses would then drive all spin groups into a 3-spin entangled state. In the approach suggested in Ref. [1], the spins were to be associated with a single unpaired electron spin of a neutral radical molecule in the self-assembled monolayer.group could be connected by dipole–dipole quantum couplings. Application of a non-uniform external magnetic field could allow selective excitation of every spin inside the group. The proper sequence of resonant electromagnetic pulses would then drive all spin groups into a 3-spin entangled state. In the approach suggested in Ref. [1], the spins were to be associated with a single unpaired electron spin of a neutral radical molecule in the self-assembled monolayer.

We have found self-assembly of four neurotransmitter ACh molecular complexes in a water molecules environment by using geometry optimization with DFT B97d method. These complexes organizes to regular arrays of ACh molecules possessing electronic spins, i.e. quantum information bits6,7.

These spin arrays could potentially be controlled by the application of a non-uniform external magnetic field and by attaching the molecules to the ACh arrays with proper choosing parameters of g-tensor8,9. The proper sequence of resonant electromagnetic pulses would then drive all the spin groups into the 3-spin entangled state and proceed large scale quantum information bits.

Calculations by using time dependent density functional methods PBE0 and PBEh1PBE with basis set TZVP shows that maximum of excitation by light should be in the region 660-650 nm depending on various molecules environments. That allow to excite transmission of nerve signals in brain or other nervous systems for cancer therapy.