Quantum Computational, Spectroscopic, Hirshfeld Surface Analysis of 3-Picoline (Monomer and Dimer) by DFT/TD-DFT with Different Solvents, Molecular Docking, and Molecular Dynamic Studies

The optimized molecular geometry, vibrational assessments, natural bond orbital (NBO) analyses for 3-Methylpyridine were performed by B3LYP/6-311++G (d,p) functional. Computational vibrational frequencies and NMR spectra were compared with the recorded experimental data. The charge distribution, reactive areas, and electrostatic potential were well defined with the help of Molecular Electrostatic Potential surface (MEP) and Fukui functions. The energy difference between HOMO and LUMO revealed chemical activity of the titled molecule. Natural bond order analysis (NBO) was done to understand intermolecular charge transfer (ICT). Gibbs free energy, enthalpy and entropy were determined at different temperatures. Intermolecular interactions were studied via Hirshfeld surface showed 3-picoline stabilized mainly by formation of C-H/H-C contacts. The electron excitation analysis was carried out by drawing Hole, and Electron density distribution maps in excited states of higher oscillatory strength with DMSO, MeOH as solvents. Bioactivity of the molecule is calculated theoretically with the help of Electrophilicity index. Molecular docking was done to study interaction between ligand and protein. Drug likeness determined the nature of the molecule considering the use for medicinal purpose. A molecular dynamics simulation was used to explore biomolecular stability.