Computational Predictions of Glass-Forming Ability and Crystallization Tendency of Drug Molecules was written by Alhalaweh, Amjad;Alzghoul, Ahmad;Kaialy, Waseem;Mahlin, Denny;Bergstroem, Christel A. S.. And the article was included in Molecular Pharmaceutics in 2014.Recommanded Product: 38183-12-9 This article mentions the following:
Amorphization is an attractive formulation technique for drugs suffering from poor aqueous solubility as a result of their high lattice energy. Computational models that can predict the material properties associated with amorphization, such as glass-forming ability (GFA) and crystallization behavior in the dry state, would be a time-saving, cost-effective, and material-sparing approach compared to traditional exptl. procedures. This article presents predictive models of these properties developed using support vector machine (SVM) algorithm. The GFA and crystallization tendency were investigated by melt-quenching 131 drug mols. in situ using differential scanning calorimetry. The SVM algorithm was used to develop computational models based on calculated mol. descriptors. The analyses confirmed the previously suggested cutoff mol. weight (MW) of 300 for glass-formers, and also clarified the extent to which MW can be used to predict the GFA of compounds with MW < 300. The topol. equivalent of Grav3_3D, which is related to mol. size and shape, was a better descriptor than MW for GFA; it was able to accurately predict 86% of the data set regardless of MW. The potential for crystallization was predicted using mol. descriptors reflecting Hückel pi at. charges and the number of hydrogen bond acceptors. The models developed could be used in the early drug development stage to indicate whether amorphization would be a suitable formulation strategy for improving the dissolution and/or apparent solubility of poorly soluble compounds In the experiment, the researchers used many compounds, for example, 4-Phenyl-3H,3’H-spiro[furan-2,1′-isobenzofuran]-3,3′-dione (cas: 38183-12-9Recommanded Product: 38183-12-9).
4-Phenyl-3H,3’H-spiro[furan-2,1′-isobenzofuran]-3,3′-dione (cas: 38183-12-9) belongs to benzofurans derivatives. Benzofuran is the “”parent”” of many related compounds with more complex structures. For example, psoralen is a benzofuran derivative that occurs in several plants. They are also prone to polymerisation in the presence of concentrated mineral acids and Lewis acids.Recommanded Product: 38183-12-9
Referemce:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem