Evaluation of Vibrational, Electronic, Topology, Reactivity, Bioactivity, Bioavailability and Blood-Brain Barrier Score of 1-(2,6-dimethylphenoxy)propan-2-amine-A DFT, Spectro-scopic and Molecular Docking Approach

Abstract

Density functional theory (DFT) has become an integral technique when it comes to the arena of quantum mechanical calculations. Its credibility and effectiveness have been established, especially for organic compounds. Here, the vibrational and electronic characteristics of 1-(2,6-dimethylphenoxy)propan-2-amine are evaluated using density functional theory (DFT). Vibrational assignment for the entire range of theoretical frequencies was carried out and the PED percentage was reported. Frontier molecular orbital analysis was carried out and various properties such as band gap, ionisation potential, electron affinity, chemical softness, hardness, electronegativity, electrophilicity index were accounted for. Further, TD-DFT method was employed to evaluate the electronic properties. Natural Bond Orbital analysis was done in order to evaluate the hyper conjugative interaction. Topology analysis was carried out using MEP, ELF and LOL. Bonding interactions and the percentage contribution of each group to each orbital was analysed using TDOS and PDOS respectively. Employing Lipinski’s rule of five, drug likeness of the compound was determined and the Blood-Brain Barrier (BBB) score was reported. Molecular docking studies were carried out to comprehend the interaction between protein (6EUB) and Ligand (title compound) as a vital part of this work.