System-Agnostic Prediction of Pharmaceutical Placebo Stability via Cloud Computing and Experimental Validation
DescriptionWe present a cloud computing application aimed at the unattended, high-throughput prediction of thermodynamic stability of amorphous pharmaceutical delivery systems. To that end, we discuss the system-agnostic solubility prediction of Vitamin E TPGS and Tween 80 surfactants in Copovidone. Underlying to the computing scheme was a highly parallelized architecture for molecular dynamics and free energy perturbation from which stability critical points were extracted from free energy profiles. Differential scanning calorimetry of physical samples formulated by hot melt extrusion indicated a tight agreement between the computed stability limits of 9.0 and 10.0 wt% vs. the experimental 7 and 9 wt% for Vitamin E TPGS and Tween 80, respectively. Results suggest that stability screening via resource-optimized cloud computing is a physically meaningful and operationally sensible precursor stage to formulation and stress-testing of amorphous pharmaceutical delivery systems.
TimeWednesday, June 2811:30 - 12:00 CEST
Event Type
Chemistry and Materials