Spectroscopic Investigation, DFT Calculations, anti-Inflammatory Activity and Molecular Dynamic Simulation Study on Fagaramide Alkaloid

Abstract

Fagaramide (FA) alkaloid was investigated experimentally using FT-IR, FT-Raman and NMR (1H and 13C) spectra, also theoretically studied using density functional theory (DFT) calculations. To obtain the ground state geometry and vibrational frequencies of FA molecule, DFT calculations were performed at the B3LYP/6-31++G(d,p) level. The potential energy distribution (PED) analysis of the title molecule was obtained with the help of normal co-ordinate analysis (NCA) and these assignments were compared with the experimental FT-IR and FT-Raman spectrum. The natural bond orbital (NBO), reduced density gradient (RDG) and Hirshfeld surface analysis were applied to evaluate the relative strength of hydrogen bond interaction and to represent their effect on the stabilization of molecular arrangements. Electron localization function (ELF) and localized orbital locator (LOL) maps were generated to show electron delocalization in the molecule. The reactivity of the molecule was studied by the investigation of frontier molecular orbital analysis, density of states (DOS), molecular electrostatic potential (MEP) and chemical reactivity descriptors. Furthermore, through molecular docking, the anti-inflammatory activity of FA was studied and discussed. A molecular dynamic simulation (MDS) was employed to explore biomolecular stability.