Study of interaction between different solvents and neurotransmitters dopamine, l-adrenaline, and l-noradrenaline using LED, QTAIM and AIMD

Abstract

In this research article, we report the computational solvation studies of three neurotransmitters dopamine, l-adrenaline, and l-noradrenaline are generally active biomolecules. Calculations and optimizations have been performed using the PBE0-D3/def2-TZVP method and, the basis set for NBO, NCI, and AIM are wavefunction studies; PBE0-D3/def2-TZVP and DLPNO-CCSD(T) for LED, AIMD, and bond energy of neurotransmitters in a vacuum and its complex (with water and ethanol). The implicit solvated assay displays Gibbs’s free energies of solvated systems. The changes of potential energies of selected neurotransmitters with selected solvents molecules with respect to changes of their geometry. NCI explains the possibilities of noncovalent interactions between neurotransmitters and solvents at variant positions. Energy decomposition analysis explained the changes of potential energies of solvated system by solvent molecules attacks to the neurotransmitters at variant position. NBO assay explains the structure deformations of neurotransmitters by these solvent molecules at variant position by delocalization energies of electrons and shows the populations orbital energies of the solvated system from donor to acceptor orbitals, and this assay supports the solvation studies of LED and AIMD assay. Atoms in the model assay of these solvated systems were explained the noncovalent interactions of hydrogen binding energies calculated using the formulas 4, and 5. Simulations of the solvated system of three neurotransmitters with two solvents at the variant position were done by the ab initio molecular dynamics method show the changes of potential energies of solvated system by time, and from this result, dopamine-ethanol-pore1 is most stable compared with selected other neurotransmitters with different pores.