A density functional theory investigation on norepinephrine interaction with amino acids and alcohols

Norepinephrine (NP) plays a key role in the behaviour of forebrain activities, acts as a hormone and neu-rotransmitter in the central nervous system releases from the neurons of locus coeruleus in the brain stem. NP produces many effects in the body which includes attention, cognitive function, stress reactions and pain reactions etc. In the current scenario, neurobehavioral disorder is increasing worldwide and great attention is paid to know the role of NP. In this work, we intend to mimic the active role of NP in the presence of amino acids and alcohols by means of hydrogen bond interaction. Conformational analysis and their hydrogen bond interaction of different conformers have been studied earlier, therefore herein we made an attempt to get the biological importance and their chemical behaviour of NP due to amino acids and alcohols. Hydrogen bond interaction of glycine, alanine, ethanol and methanol with NP have been studied and the most stable conformers have been identified. Alanine and methanol show strong interaction with NP than glycine and ethanol. From AIM analysis, electron density rho and the Laplacian of electron density backward difference 2 rho increases with decrease in bond length and the NBO analysis shows that stabiliza-tion energy increases. From molecular orbital analysis, we found HOMO is spread over benzene ring with pi character due to p orbitals. Hence, this study tells the current scenario of a major challenging task and the impact of neurotransmitter in the presence of amino acids and alcohols.(c) 2023 Elsevier B.V. All rights reserved.