Role of solvents in molecular level interaction, reactivity and spectral characterisation of 2-Amino-3-(((E)-4-(dimethylamino)benzylidene)amino) maleonitrile: Anti depressant agent

• Published in: Journal of molecular liquids 2023-11, Vol.389, p.122937, Article 122937
• Main Authors: Mishma, J.N. Cheerlin, Jothy, V. Bena, Irfan, Ahmad, Narayana, B., Muthu, S.
• Format: Article
• Language: English
• Subjects: DMABAM; IRI and molecular docking; LHE; PED; TDM’s
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2023.122937

•Synthesis and spectroscopic modeling with solvation effects were performed.•Effects of intermolecular interactions and vibrational modes were investigated.•Thermodynamical substance's reaction and the kinetic-integrity were investigated.•Hydrogen bonding and reactivity has been analyzed.•DMABAM is a drug candidate and shows excellent biological features. 2-Amino-3-(((E)-4-(dimethylamino) benzylidene) amino) maleonitrile (DMABAM) is investigated structurally, spectroscopically, reactivity-wise and as having in silico antidepressant action. In this present work, amino derivative is synthesized and investigated making use of the DFT. The predicted vibrating wave-numbers have been significantly scaled down and assessed against findings from experiments. Solvents dramatically changed the compound's properties and molecular reactivity. Electron hole dispersions for electron excitation states has been discussed. The weakest acquaintances, bonding zones, and the electron energy density have all been identified using ELF(Electron Localization Function), LOL(Localization of Electrons), and RDG(Reduced density gradient) (with solvents) investigations. Additionally, it has been found that the electrical properties of solvents and their polarity have a substantial link. Following Lipinski's rule of five, 2-Amino-3-(((E)-4-(dimethylamino)benzylidene)amino) maleonitrile suggests that, in theory, utilising a pill-sized amount of such substances shouldn't be dangerous. The chemical's bioactivity was further evaluated by molecularly docking anti-depressant. Ramachandran-plots were additionally employed to assess the sturdiness of protein targets. Anti-depressant proliferating protein (3MDR) has the greatest binding energy of −5.18 kcal/mol and the most-interactions that are not covalent.