Conformational, spectroscopic, electronic and Molecular docking Studies on 2-methoxy-4-methyl-5-nitropyridine: A potential bioactive agent

Abstract

The molecular geometry, vibrational bands, electronic properties and NMR spectra of 2 methoxy 4 methyl 5 nitropyridine (MMNP) were studied using density functional theory (DFT) calculations. The MMNP molecule was optimized using the DFT/B3LYP approach with the cc-pVTZ basis set to acquire the stable geometry. The potential energy distribution (PED) simulation was used to assign the obtained vibrational wavenumbers of the MMNP molecule. The chemical shift of 13C and 1H NMR spectrum was derived using the Gauge-Invariant-atomic orbital (GIAO) approach using DMSO solution and compared with the observed shifts. To investigate the electronic absorption spectral features of the MMNP molecule, the UV-Vis spectrum was simulated and observed. The hyperconjugation and intramolecular charge transfer were predicted using FMO and NBO analysis. Mulliken atomic charge distribution, Molecular Electrostatic potential (MEP) surface and the local reactivity analysis were used to spot out the reactive sites of the MMNP molecule. Moreover, the MMNP molecule acts as a potent inhibitor against bladder cancer so that the title molecule may be used in the drug designing for the treatment of bladder cancer.