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In Silico Solid State Perturbation for Solubility Improvement
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.ORCID iD: 0000-0001-6737-8233
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
2014 (English)In: ChemMedChem, ISSN 1860-7179, E-ISSN 1860-7187, Vol. 9, no 4, 724-726 p.Article in journal (Refereed) Published
Abstract [en]

Solubility is a frequently recurring issue within pharmaceutical industry, and new methods to proactively resolve this are of fundamental importance. Here, a novel methodology is reported for intrinsic solubility improvement, using insilico prediction of crystal structures, by perturbing key interactions in the crystalline solid state. The methodology was evaluated with a set of benzodiazepine molecules, using the two-dimensional molecular structure as the only a priori input. The overall trend in intrinsic solubility was correctly predicted for the entire set of benzodiazepines molecules. The results also indicate that, in drug compound series where the melting point is relatively high (i.e., brick dust compounds), the reported methodology should be very suitable for identifying strategically important molecular substitutions to improve solubility. As such, this approach could be a useful predictive tool for rational compound design in the early stages of drug development.

Place, publisher, year, edition, pages
2014. Vol. 9, no 4, 724-726 p.
Keyword [en]
crystal engineering, drug design, molecular modeling, solid state structures, solubility
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-145593DOI: 10.1002/cmdc.201300454ISI: 000333749200007Scopus ID: 2-s2.0-84897989809OAI: oai:DiVA.org:kth-145593DiVA: diva2:721624
Note

QC 20140604

Available from: 2014-06-04 Created: 2014-05-23 Last updated: 2017-12-05Bibliographically approved

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Rosdahl, Jan

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