Molecular Dynamics and DFT Structural, Spectroscopic, Electronic, and Biochemical Characterization of 2-(1-Methyl-2-Oxoindolin-3-Ylidene) Malononitrile Using Noncovalent Interaction Analysis

Abstract

DFT method was used for quantum computational investigations such as structure optimization IR spectrum, Raman and UV–vis spectroscopy. The gas phase was employed for molecular geometry optimization and wavenumber calculations, whereas the TD-DFT calculation was performed in gas, methanol, and DMSO. PED was evaluated using VEDA software. Hirshfeld surface analysis was undertaken to explore interaction between molecules on the crystal surface, confirming considerable contribution from O…H (10.6%), C…H/H…C (13.4%), C…C (16.2%), H…H (15.9%), and N…H / H…N (38.4). MEP maps, Chemical reactivity, and surface area assessment were also investigated. The ELF was utilized to show electron delocalization inside the molecule. Topological investigation assessment of Mullikan distribution of charge was also accomplished. We utilized NBO analysis to evaluate charge transfer between molecules. The impact of temperature on thermodynamic parameters such as entropy, enthalpy, and Gibbs free energy was investigated. Theoretical bioactivity of the compound was tested using the electrophilicity index. Binding interactions between the ligand and the proteins 8FH8, 8FH7, 8FH5, 4JIR, and 4JIH were explored using molecular docking techniques. The molecular characteristics were identified based on its drug-like properties. To investigate biomolecular stability, we employed a molecular dynamics simulation (MDS).