Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids – Theoretical Investigation

This theoretical study examines two phosphonic acids used in medicine, risedronate and zoledronate, calculating how solvents affect their energetics, reactivity, and internal bonding. Computed solvation free energies in water indicated good solubility, the free energy changes suggested solvation proceeds spontaneously in both solvents, and the interaction analysis pointed to intramolecular hydrogen bonds in each compound. Molecular dynamics simulations of both ligands bound to the WNT5A protein were used to probe possible binding motifs and structurally stable conformations, work motivated by the role of metastasis in cancer mortality.