Pore size effect on the stabilization of amorphous drug in a mesoporous material: Insights from molecular simulation

•Molecular simulation is performed to probe into atomistic details on how mesoporous materials stabilize ibuprofen.•Strong intermolecular interactions of ibuprofen and mesoporous material prevent recrystallization of ibuprofen.•As the pore size increases, the intermolecular interactions between ibuprofen and mesoporous material decrease.•The simulation findings give a clearer picture to support the experimental works of confined amorphous drugs.

In this work, molecular dynamics simulation techniques are employed to study the effect of mesoporous MCM41 material in stabilizing ibuprofen amorphous drug. Our simulation results show that the intermolecular interaction occurring between ibuprofen amorphous drugs and mesoporous material decreases the possibility of self-organization of ibuprofen molecules and therefore prevents recrystallization. The maximum pore diameter of mesoporous MCM41 found to be effective in stabilizing the amorphous ibuprofen was about 20 nm. The methodology used in this study provides valuable insight towards molecular level understanding of confined amorphous active pharmaceutical ingredients (APIs).

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