In silico screening of dicarboxylic acids for cocrystallization with phenylpiperazine derivatives based on both cocrystallization propensity and solubility advantage.

摘要: In silico screening was performed to search for binary solids in which a phenylpiperazine-derivative drug cocrystallized with dicarboxylic acid. The phenylpiperazine derivative could be any of 61 such drugs, while the acid nine acids. uniqueness this approach that two criteria had fulfilled simultaneously, namely high propensity cocrystallization and sufficient solubility advantage. Using mixing enthalpies selected pairs crystal formers affinities one another permitted classification candidates probability cocrystallization. Further modeling advantage allowed identification many potentially exhibit significantly enhanced water. Based on computed values factors, it concluded acids are both excellent coformers phenylpiperazines very good enhancers; indeed, use as would allow degree dissolution tuned studied drugs. observed similarities landscapes drugs excipients were also explored.