| Autor: |
Haoyang Wu, Alon Grinberg Dana, Duminda S. Ranasinghe, Frank C. Pickard, Geoffrey P. F. Wood, Todd Zelesky, Gregory W. Sluggett, Jason Mustakis, William H. Green |
| Rok vydání: |
2022 |
| Předmět: |
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| Zdroj: |
Molecular pharmaceutics. 19(5) |
| ISSN: |
1543-8392 |
| Popis: |
Gauging the chemical stability of active pharmaceutical ingredients (APIs) is critical at various stages of pharmaceutical development to identify potential risks from drug degradation and ensure the quality and safety of the drug product. Stress testing has been the major experimental method to study API stability, but this analytical approach is time-consuming, resource-intensive, and limited by API availability, especially during the early stages of drug development. Novel computational chemistry methods may assist in screening for API chemical stability prior to synthesis and augment contemporary API stress testing studies, with the potential to significantly accelerate drug development and reduce costs. In this work, we leverage quantum chemical calculations and automated reaction mechanism generation to provide new insights into API degradation studies. In the continuation of part one in this series of studies [Grinberg Dana et al. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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