Publication on binding free energy study of RNase H inhibitors

Post date: Sep 18, 2016 3:16:14 PM

Our collaboration with the group of Ryan Murelli here at Brooklyn College, and John A Beutler and Stuart F Le Grice at NCI, aimed at identifying α-hydroxytropolones derivatives capable of inhibiting the RNase H enzyme of the HIV virus is now described in two recent publications (below).

The computational work has been made possible by the WEB computational grid at Brooklyn College maintained by the ITS office at Brooklyn College. Additional computing has been performed on the NSF XSEDE SuperMIC cluster at LSU. Thanks!

Good job done! to Baofeng Zhang who completed his postdoctoral residency in the lab.

Baofeng Zhang, Michael P. D'Erasmo, Ryan P. Murelli, Emilio Gallicchio. Free Energy-Based Virtual Screening and Optimization of RNase H Inhibitors of HIV-1 Reverse Transcriptase. ACS Omega. 2016. pdf of submitted manuscript

Ryan P Murelli, Michael P D'Erasmo, Danielle R Hirsch, C Meck, T Masaoka, JA Wilson, Baofeng Zhang, Rajat K Pal, Emilio Gallicchio, John A Beutler, Stuart F Le Grice. Synthetic α-hydroxytropolones as inhibitors of HIV reverse transcriptase ribonuclease H activity. MedChemComm. 2016. doi:10.1039/C6MD00238B

Support from the National Science Foundation is gratefully acknowledged