A drug’s binding pose offers crucial information about the drug and its relation to its target.  Through a computational analysis of Tamiflu, a drug which targets the neuraminidase (NA) of the influenza virus, this study explores the potential relationships among drug binding affinity, target binding sites, and drug conformation change from free to bound state.  Tamiflu is examined in its free state conformation and bound to different NAs using a variety of computational methods, such as RDKit conformation generation, MM and QM energy calculations, and AlphaSpace pocket analysis. The resulting data on drug stability and the binding pocket are compared against Tamiflu’s binding affinity for each different target.  The apparent trends provide an understanding of how drug stability and the target’s binding site influence drug binding affinity.

Tamiflu: Analysis of drug binding and resistance

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.