Computational study of pharmacokinetic properties, molecular docking and physicochemical characteristics of 2,5-Furandicarboxylic acid using density functional theory

The quantum calculation of 2,5-Furandicarboxylic acid (FDA) structure using the density functional theory is reported in this paper. Then, the physicochemical characteristics and the biological properties of the title compound are determined. The geometrical structure is optimized using B3LYP/6-311[Formula: see text]G(d,p) level of theory. In this context, the structural parameters with and without dispersion correction are calculated and compared with X-ray data, showing good agreement. Besides, the FTIR spectrum is simulated in the range 0–4000[Formula: see text]cm[Formula: see text] and compared with the experimental one. The strongest electrophilic (H14 and H15) and nucleophilic (O4 and O5) sites are identified using MEP analysis. The weak gap energy value ([Formula: see text]4.98[Formula: see text]eV) demonstrates the high chemical reactivity and the easier electronic passage. In addition, the electrophile index (5.07[Formula: see text]eV) indicates that the investigated molecule is a good electrophile. Furthermore, the topological study shows the establishment of hydrogen bonding interactions (O-H[Formula: see text]O) among the carboxylic acids. These bonds are associated with a [Formula: see text]27.6 kcal/mol interaction energy value. The non-covalent C-H[Formula: see text]O, O-H[Formula: see text]O and O-H[Formula: see text]C interactions responsible for the crystal stability and the [Formula: see text] stacking interaction were discovered using Hirshfeld surface analysis. As a final point, docking analysis and ADME properties are presented to explore the pharmaceutical features of the title compound. The finding results show that the FDA presents good results with 1DQN, 1VZV, 4NZK, 9H9V and 2QGO, demonstrating their ability to be an anti-viral, anti-inflammatory and anti-microbial compound.