Synthesis, Structural, and Quantum Chemical Spectroscopic, Hydrogen Bonding, and Molecular Docking Investigation of Antifungal Compound Pyrazole-Pyrazolium Picrate

Abstract

This work involved the synthesis of the novel antifungal compound pyrazole pyrazolium picrate (PPP), which was then examined using X-ray crystallography, FT-IR, FT-Raman, and UV-vis spectra. Quantum chemical computations were carried out by Density functional theory methods at B3LYP level. The presence of functional groups in PPP compound is confirmed by FT-IR and FT-Raman spectral analysis. The molecular properties, such as chemical reactivity descriptors HOMO-LUMO, Fukui, and MEP of the title compound were calculated to get insight into the stability and reactive site on the molecule. Hirshfeld surface analysis and fingerprint plots were used to calculate intermolecular interactions. The quantum theory of atoms in molecules (QTAIM) and the reduced density gradient (RDG) were carried out to study the intra and intermolecular interactions within the molecule particularly the properties of C–H…O and N–H…O hydrogen bonds. Natural bond orbital (NBO) analysis was used to examine the compound’s electronic stability due to intermolecular and intramolecular interaction and charge delocalization. A molecular docking simulation was employed to explore the ligand-protein interaction, while drug-likeness and ADMET analysis were used to ascertain the biological properties of the title molecule. Antifungal testing was performed to investigate the compound’s efficacy against fungicidal strains.