George Attends Hope College Schaap Chemistry Symposium

July 27, 2017

George recently attended the inaugural Schaap Chemistry Symposium hosted by Hope College in Holland, MI. He attended to present his research on the development of a virtual screening platform for the prediction of HLA-B*57:01 mediated adverse drug reactions (DOI: 10.1186/s13321-017-0202-6). A recount of the trip can be found here.

 

 

Title:

HLA triggered adverse drug reactions: Challenges and opportunities for molecular modeling

 

George Van Den Driessche, Denis Fourches*

*Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, North Carolina, USA

 

Abstract:

When a patient is administered a drug, there is the possibility that the drug may cause mild to severe side effects known as an adverse drug reaction (ADR). Idiosyncratic, or immune-based, ADRs are commonly triggered when a drug binds with a human leukocyte antigen (HLA) protein. Some well-known ADRs include abacavir hypersensitivity syndrome (AHS, HLA-B*57:01-abacavir), drug induced liver injury (DILI, HLA-B*57:01-pazopanib), and Steven-Johnson Syndrome (SJS, HLA-B*15:02-carbamezapine). Correlating ADRs with the HLA protein is extremely difficult due to varying frequency of protein occurrence in the population, numerous HLA variants (>15,000), and HLA-drug binding promiscuity. As such, the development of tools that accurately and efficiently forecast HLA-drug interactions is imperative for patient safety and the field of Precision Medicine. This presentation will discuss the application of cheminformatics to forecast HLA-B*57:01 liable compounds by developing a virtual screening platform, screening the DrugBank database, and exploring HLA-drug molecular interactions using molecular dynamics.

 

 

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