Structural, spectral analysis, reactivity, topological and pharmacological investigations on an antihistamine agent

Abstract

In this work, quantum computational techniques have been applied to the title compound (Methyl [2-(pyridin-3-yl) ethyl] amine) for insights into structural, vibrational, and electronic spectral features and chemical reactivity. The observed vibrational spectra in solid-phase have been compared with the theoretical one (DFT together with B3LYP /6-311++G (d, p). For the understanding of intra-molecular hyper conjugative interactions, a natural bond orbital (NBO) study was carried out. Nonlinear optical (polarizabilities) calculations have been performed. The molecule's bioactivity is confirmed by the frontier molecular orbital energy gap, and information regarding intra- and inter-non-covalent interactions is provided by non-covalent bond interaction (NCI) analysis. Molecular electrostatic potential (MEP) can identify a molecule's electrophilic and nucleophilic areas, and it can explain a molecule's chemical implications using electron localization function (ELF). The compound's reactive sites were examined using the Fukui function computations, and the molecule's reactivity is defined by its chemical descriptors. The bioactivity of a molecule is supported by molecular docking using the Histamine 1 receptors 3RZE and 7DFL protein, and drug likeness factors were computed to understand the biological properties of MP3EA.