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Kinetics of drug release from clay using enhanced sampling methods

A key step in the development of a new drug is the design of drug-excipient complexes that lead to an optimal drug release kinetics. Computational chemistry, specifically enhanced sampling molecular dynamics methods, can play a key role in this context by minimizing the need for expensive experiments and reducing cost and time. Here, we show that recent advances in enhanced sampling methodologies can be brought to fruition in this area. We demonstrate the potential of these methodologies by simulating the release kinetics of the complex praziquantel-montmorillonite in water. Praziquantel finds promising applications in the treatment of schistosomiasis, but its biopharmaceutical profile needs to be improved and a cheap material like the montmorillonite clay would be a very convenient excipient. We simulate the drug release both from surface and interlayer space and find that the time it takes to the drug to diffuse from the interlayer space to the solution controls the release time.