The solvate formation of sulfadiazine (SDZ) was systematically studied in the 4 selected solvents with the aids of experiment and simulation methods. The intermolecular interactions between solute and solvent molecules in different solid states were analyzed and compared through their single crystal structures, and the solution behavior of SDZ was discussed using molecular dynamics simulations. The results indicated that SDZ was easy to form solvates with the solvents having strong hydrogen bond acceptor ability, which determined the formation of hydrogen bonding synthon. Furthermore, the SDZ molecules conformation and packing were compared in various crystal structures. In addition, the desolvation processes of SDZ solvates were studied to investigate the role of solvent in different solvate structures.
Keywords: hydrogen bonding synthon; molecular self-assembly; solvate formation; sulfadiazine.
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