Conformational study, FT-IR, FT-Raman, solvent effect on UV-Vis, charge transfer and protein-ligand interactions of Methyl-2-pyrazinecarboxylate

The conformational firmness, spectroscopic depiction, molecular (inter- and intra-); and protein-ligand interactions on the organic material Methyl-2-pyrazinecarboxylate (M2PC) are performed with speculative quantum chemical computations. The experimental FT-IR, FT-Raman bands are compared with the ascended theoretical wavenumbers of M2PC and assigned expending the potential energy distribution analysis. The conformational stability of syn and anti-conformers and the molecular geometry of M2PC was optimized by DFT/B3LYP/6-311++G (d, p) as a basis set. The UV-Vis spectra of the M2PC in different solvents have been simulated and projected with TD-DFT/B3LYP/6-311++G (d, p) level of theory. The orbital contributions of molecule were deliberated by DOS and PDOS. The determined HOMO-LUMO energies reveal that charge transfer interactions are occurring between the molecules. Molecular composition, reactivity of the molecule were obtained by topology analyses. The nucleophilic and electrophilic spots were acknowledged by expending the MEP, Mulliken charges, and Fukui's function. NBO analysis subsidizes the reliability of molecule impending from hyper conjugative interactions. Into the effort, the biological activities of M2PC were investigated by molecular docking analysis. The binding affinity shows that M2PC could have a great impact on binding the protein to exhibit the cerebral anti-ischemia inhibition. (C) 2021 Elsevier B.V. All rights reserved.