Solvent interaction and dynamics of neurotransmitters l‐aspartic acid and l‐glutamic acid with water and ethanol

Abstract

In this research article we report the computational solvation studies of two biologically active neurotransmitters l-aspartic acid and l-glutamic acid. Calculations and optimizations have been performed using the PBE0-D3/def2-TZVP method and the basis set for NBO, NCI, and QTAIM were wave function studies; PBE0-D3/def2-TZVP and DLPNOCCSD(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 non covalent interactions between neurotransmitters and solvents at variant positions. Energy decomposition analysis explained the changes of potential energies of the solvated system by solvent molecules attacks to the neurotransmitters at the variant positions. NBO assay explains the structure deformations by delocalization of bonding electrons of neurotransmitters by these solvent molecules at the variant positions. This shows the populations orbital energies of the solvated system from donor to acceptor orbitals, and this supports the solvation studies of LED and AIMD assay. Atoms in the model assay of these solvated systems supports the non covalent interactions of hydrogen binding energies. Simulations of the solvated systems of three neurotransmitters with two solvents at the variant positions were done by the ab initio molecular dynamics method. That shows the changes in potential energies of the solvated system by time. From this result l-aspartic acid and l-glutamic acid with ethanol at all pores were more stable, followed by l-aspartic acid with ethanol and water pore1 and l-glutamic acid with ethanol and water pore2 were most stable compared with selected other neurotransmitters with different pores.