Synthesis, characterization and biological evaluation of novel 2-aminopridinium nicotinate invitro antifungal, insilico ADME and molecular docking studies

Abstract

Prospective anti-fungal compound 2-amino pyridinium nicotinate (2APNA) was synthesized and characterized using FT-IR, FT-Raman and UV-visible analysis. To validate the molecular structure, a single X-ray diffraction study was performed. The structure of the molecule was optimized and the structural parameters are determined by DFT method with B3LYP/6-31G(d,p) basis set. The presence of functional groups in 2APNA crystal is confirmed by FT-IR and FT-Raman spectral analysis. On contrary, FMO analysis, global chemical reactivity descriptors and natural charge analysis were studied. Molecular stability and bond strength have been probe by executing NBO analysis. The Fukui and electrostatic potential plot analysis can provide information about the molecules electrophilic and nucleophilic locations. UV–Vis spectrum was predicted by TD-DFT method in gaseous phase and compared with the experimental spectrum for displaying the intricate electronic transitions in the compound. The interactions within the 2APNA molecule was investigated via RDG analysis. To investigate the ligand-protein interaction, a molecular docking simulation was used, whereas drug likeness and ADMET analysis was used to determine the biological characteristics of the title molecule. Antifungal testing was performed to investigate the compound's efficacy against fungicidal strains.