in-silico prediction of the physical performance of pharmaceutical crystals

University: Curtin University

Industry Partner: AstraZeneca

IDTC Student: Mustafa Hamad

Academic Supervisors: Prof. Andrew Rohl, Prof. Julian Gale, Department of Chemisty, Prof. Victor Calo, Department of Geology, Faculty of Science and Engineering, Curtin University.

The process of drug discovery and development now takes about 12 years. Whilst the growth in computational science has had a big impact on the drug discovery stage, it has been rarely applied to subsequent stages such as large-scale manufacturing. Prediction of physical performance of a drug as early as possible in the development stage could prevent manufacturing difficulties, which if discovered late in the process cause delays in marketing the product and financial losses to pharmaceutical companies.

IDTC student Mustafa Hamad is going to use computer simulation methods to understand and predict the behavior of pharmaceutical drugs in two unit operations, micronisation and compaction, in AstraZeneca’s production pipeline.

This research will be done at two different scales. Firstly, the molecular level mechanisms that govern the transition of a crystal from elastic behavior to plastic behavior where crystals start to fail will be elucidated. The second objective builds upon the first by which molecular material characteristics are transferred from the nano-scale to the macro-scale via a hybrid multi-scale computational model able to replicate failure of crystals.

The outcome of this project is going to be a quantification tool that will help pharmaceutical companies characterise the physical performance of pharmaceutical crystals long before reaching mass-production stage thereby reducing production time and costs.