11 Applications and molecular simulation strategies for excipient–excipient compatibility

Excipient-excipient compatibility is an important consideration in the development of pharmaceutical products. Excipients are the inactive ingredients that are added to a drug formulation to improve its physical properties, stability, and bioavailability. However, the compatibility of different excipients can affect the stability and efficacy of the final product. Molecular simulations can be a useful tool to predict the compatibility of different excipients and guide formulation development. Molecular dynamic (MD) simulations can be used to study the behavior of excipients at the molecular level. This approach can help predict the interactions between different excipients and identify potential compatibility issues. MD simulations can also be used to study the effect of different processing conditions on excipient compatibility. Monte Carlo simulations can be used to study the thermodynamic properties of excipient mixtures. This approach can help predict the phase behavior of different excipients and identify potential compatibility issues. Molecular simulations can be a powerful tool to predict the compatibility of different excipients and guide formulation development. By combining molecular simulations with experimental techniques, researchers can gain a comprehensive understanding of the behavior of excipients in pharmaceutical formulations.