Insight of the various in silico screening techniques developed for assortment of cocrystal formers and their thermodynamic characterization

Abstract

Most of the widely used drugs have problems associated with their oral bioavailability either due to their poor aqueous solubility or due to their poor permeability. Co-crystallization is an efficient and economically feasible approach that offers a great opportunity for improvement in physicochemical properties such as solubility, stability, and bioavailability of such type of therapeutic agent. Selection of the best co-former plays a major role in co-crystallization. Various approaches have been developed for the selection of suitable co-formers with API. In recent years in silico screening, a computational tool paying more attention for screening of co-formers has been developed. Numerous approaches can be used for in silico screening such as the Autodocking tool, COSMORS, COSMOTHERM, etc. Autodocking can predict several numbers of co-former effectively screened in silico method to identify a suitable co-former with an API. Prediction of solubility and dissolution is also important for the development of co-crystal. In this review, we discuss in silico screening of coformer and thermodynamic approaches to determine the dissolution and solubility of co-crystal specially with reference to the drugs belonging to BCS class II group.

Graphical Abstract

Keywords:

• In silico screening of co-formers
• supramolecular synthon
• H-bond
• solubility of cocrystal
• thermodynamic of solubility and dissolution

Acknowledgements

The authors are thankful to NIET (Pharmacy Institute) for providing support and necessary research facility.

Disclosure statement

No potential conflict of interest was reported by the author(s).