Miranda Lynch, PhD
Around the world, HIV/AIDS continues to be a major health problem. Several treatment regimens have dramatically reduced HIV-related illness and death. HIV-1 protease is one of the critical targets of these regimens. However, this drug target is prone to development of treatment resistance. In a study published in Biophysical Reports by HWI Assistant Investigator Dr. Miranda Lynch and collaborators at the Rochester Institute of Technology, machine learning-assisted comparative molecular dynamics methods were used to study changes in the target when a drug binds. The target had a ‘flap region’ where drug-resistant mutations accumulate. A key conserved region of that flap is impacted by drug-resistant mutations, impacting the ability for drugs to effectively interact with their target. This key finding suggests that drugs should be designed to target regions that are less dependent upon single sites with large functional binding effects. This will lead to future HIV therapeutics that are less prone to the rapid emergence of viral resistance.