Predicting the drug and micro-/nano-plastic interactions inside the body using molecular dynamics modeling and machine learning

Definition of the problem (What the problem is): It is clear that every tissue in our body is flooded with microplastics. Surprisingly, the brain acts like a sponge and takes up the most micro- and nano-plastics compared to other tissues in our body. The majority of us are also on medications for several types of diseases and, in some cases, multiple medications per day. However, we don’t know if micro- and nano-plastics in the tissues/circulations would bind with these medications and either prevent their effectiveness or make them into a different compound altogether.

The purpose of the project (Why it is important or what results in you hope to get): The purpose of this project is to predict by using computer simulation software and molecular modeling to match the interaction between thousands of drugs with the most common types of micro- /nano-plastics in our body (e.g., polyethylene).

Plan of action or methods (How you plan to work on it): Using a free and open-source software suite for high-performance molecular dynamics and output analysis like GROMACS, Python program, and large language models, we will predict the interactions of common types of plastics with the commonly used FDA approved pharmaceuticals.