Dash, Sibananda G. published the artcileComputational Screening of Multicomponent Solid Forms of 2-Aryl-Propionate Class of NSAID, Zaltoprofen, and Their Experimental Validation, Computed Properties of 1453-82-3, the publication is Crystal Growth & Design (2021), 21(1), 449-461, database is CAplus.
A rational coformer screening methodol. was adopted to identify new multicomponent solid preformulations of the 2-aryl propionate class of nonsteroidal anti-inflammatory drugs. The coformer screening was performed using a modified mol. electrostatic potential based site-pair interaction energy computations used in conjunction with the free energy of cocrystal formation calculations to attain better predictability. The computational results were validated against the available exptl. data and used for optimizing the cocrystal screening methodol. for the drug zaltoprofen. A new polymorph and three new cocrystal forms of zaltoprofen were reported in the study, which exhibits up to four times enhancement in the drug solubility than that of the marketed form. We also report one new salt and two new cocrystals of (+)-ibuprofen, a drug from the same 2-aryl propionate family. In hindsight, we propose incorporating secondary heteromeric interactions formed by homo/heterodimer in the calculations of site-pair interaction energy differences for improving the predictability of the mol. electrostatic potential (MESP) based screening. A combined coformer screening strategy utilizing an MESP site-pair interaction energy and the free energy of cocrystal formation calculations helped to develop several novel multicomponent solids of zaltoprofen.
Crystal Growth & Design published new progress about 1453-82-3. 1453-82-3 belongs to amides-buliding-blocks, auxiliary class Pyridine,Amine,Amide, name is Isonicotinamide, and the molecular formula is C6H6N2O, Computed Properties of 1453-82-3.
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