Members : Kedan He (Centre), Brian Peterson (SDSU), Michael Slater (UALR), Libby Clark (UALR)
Mentors : Sunghwan Kim (PubChem/NCBI), Kedan He (Centre)
Shared Files (editable by members only)
- To Do List: https://docs.google.com/document/d/1u6zBlJHwn4nOqrrc96u3yKpcGMG6XX_RCvtlkCZYoLQ/edit?usp=sharing
- Research Log: https://docs.google.com/document/d/1slZyXiuDrrgr6WdWPmnhVOe9e3vFQdrNLxOvjo4aWSI/edit
Aims This potential project aims to:
- provide an overview of biology underlying controlled substances (i.e., illegal drugs),
- identify potential "legal highs" that has not been regulated by the authority (e.g., U.S. Drug Enforcement Agency) based on PubChem's bioactivity data and structural similarity to known controlled substances, and
- review what legislative/administrative actions are being considered for the identified legal highs.
Methods
- Obtain a list of controlled substances from U.S. DEA.
- Convert their names into PubChem Compound IDs (CIDs).
- Find from PubChem their protein targets (primarily involved in the central nervous system) and binding affinities.
- For each controlled substance, run a similarity search to find structural analogues, which are likely to have the same biological function as controlled substances. Therefore, these are potential legal highs.
- Check the binding affinity of the potential legal highs against the proteins targeted by known controlled substances. If a compound have similar or stronger binding affinities for the protein target(s) than the current illegal drug, it strongly suggests that the compound may need to be the list of controlled substances, too.
- Discuss what compounds among the potential legal highs are currently considered for regulation by the authority.
- Write a policy memo about legal highs, based on what you learn from this practice.
Note that all minute details need to be discussed with students and other people during the course of this projects.