Barua, Harsh published the artcileAn ab initio molecular dynamics method for cocrystal prediction: validation of the approach, COA of Formula: C11H8O3, the publication is CrystEngComm (2019), 21(47), 7233-7248, database is CAplus.
Cocrystals offer exciting opportunities to the scientists, with options of tuning their physicochem., biopharmaceutical, and mech. properties simultaneously, which can expand the solid form diversity of drugs. Herein, for overcoming the need for exhaustive exptl. work and improving the chances of success in the selection of coformers, a computational prediction approach has been developed. In this study, a new cocrystal prediction methodol. employing hydrogen bonding tendency, evaluated with the aid of mol. dynamics, has been utilized. For validation, the exptl. results of 145 coformers with 6 drugs have been used. The method was found to significantly reproduce the exptl. results with attractive features of being a simple, easy-to-use protocol, with short computational time. Further, the developed model was used to predict the formation of cocrystals of nitrofurantoin against a library of new coformers. Three out of the four new cocrystals formed were correctly predicted by the developed prediction methodol. The cocrystal formation of 89 coformers out of a total of 145 coformers was correctly predicted. Thus, the reasonable degree of success obtained in predicting and exptl. generating new cocrystals of nitrofurantoin indicates that the developed computational methodol. can play an important role in screening a large library of coformers in the future.
CrystEngComm published new progress about 86-48-6. 86-48-6 belongs to alcohols-buliding-blocks, auxiliary class Organic Pigment,Natural product, name is 1-Hydroxy-2-naphthoic acid, and the molecular formula is C11H8O3, COA of Formula: C11H8O3.
Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts