Computational, spectroscopic and molecular docking investigation on a bioactive anti-cancer drug: 2-Methyl-8-nitro quinoline

Abstract

2-Methyl-8-nitroquinoline (2M8NQ) is optimized using density functional theory with B3LYP/6-311++G(d,p) basis set. The vibrational (FT-IR, FT-Raman) frequencies with potential energy distribution (PED) and the geometrical parameters of headline molecule is obtained and compared with the experimental data. Multiwave-functions like Reduced gradient density (RDG), Electron localisation function (ELF), Localised orbital locator (LOL) is computed. HOMO-LUMO energy gap is analysed for different orbital level. HOMO-LUMO energy gab for the molecule in various solvent has studied and are correlated with theoretical electronic spectra. The reactivity of the examined molecule is analysed with DFT methods such as Molecular electrostatic potential (MEP), Local reactivity descriptors are understood. Natural bond orbital (NBO) and Nonlinear optical behaviour (NLO) are also analysed. Furthermore, biological parameters from Molinspiration-preADME and GUSAR such as drug-likeness, ADME, Toxicity properties are studied. Ramachandran plot are drawn to understood the stability of anticancer proteins. Docking analysis reveals that the molecule is a potent anti-cancer drug.