Research on furosemide (form I) in sixteen mono-solvents: Solubility determination and models, thermodynamic analysis, DFT calculation and molecular dynamic simulation

The comprehensive solubilities of furosemide (I) in sixteen pure solvents were ascertained using the method of shake-flask saturation, together with experimental and computational approaches. The furosemide (I) solubility increased with rising temperature. It was highest in ethyl acetate, and lowest in water. No solvation, together with crystal transition, was observed during the trial process, as indicated by X-ray powder diffraction (XRD) scans. Apelblat equation provided the best correlation results. The Wilson equation was employed to calculate the dissolving thermodynamic parameters. Furthermore, the acidity-basicity characteristics of static electricity were illustrated utilizing the minimum negative and maximum positive electrostatic potential of the furosemide molecule surface. The intermolecular interactions of furosemide with solvents were examined using molecular dynamic simulation and density functional theory (DFT) calculations, and Hirshfeld partition-based independent gradient analysis.