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

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100600 - 100600

Опубликована: Апрель 5, 2024

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

Язык: Английский

Screening the effects of additional donors, numbers, and positions of π-spacers on perylene-based sensitizers for dye-sensitized solar cell applications

Chemical Papers, Год журнала: 2024, Номер 78(8), С. 4801 - 4811

Опубликована: Апрель 9, 2024

Язык: Английский