Understanding Configurational Changes in Drug Molecules
A drug molecule may exist in multiple isomeric forms within its crystalline structure (called drug polymorphism), some of which can even be harmful for human consumption. A well-known example is the case of Norvir capsules (Abbott), a key HIV treatment containing ritonavir, which in 1998 underwent an unexpected transformation to a more stable crystal form. This change significantly reduced the drug’s solubility and bioavailability, ultimately leading to a temporary market withdrawal and disruption of patient treatment. The issue was later resolved through reformulation, underscoring the critical importance of monitoring and controlling the physical stability of pharmaceutical solids. In this study, we aim to investigate multiple isomeric forms of selected drug molecules and assess the likelihood of interconversion between them using computational methods.
This project integrates advanced computational simulation techniques with the development of predictive molecular models, offering a unique opportunity to contribute to impactful, real-world scientific challenges. Participation will provide hands-on experience in state-of-the-art computational research while fostering critical problem-solving skills. Moreover, involvement in this project can serve as a strong foundation for future pursuits in advanced research, graduate studies, or careers within the biomedical and pharmaceutical industries.