Virtual screening and molecular dynamic study of potential new binders to mTOR

Abstract

In the present work, a library of 239 frentizole derivatives formerly synthesized by our research group were virtually screened on the FRB domain of mTOR in a search of potential binders for further experimental evaluation. 39 compounds from this library were virtually selected and classified in 7 groups according to their structural features. 9 representative compounds of these 7 groups were further submitted to rounds of MD simulation and MM-PBSA calculations. Analysis of our results pointed to the most promising among these groups as binders to the FRB domain of mTOR. We believe that they structurally represent a priority portion of the original library for further experimental evaluation.

Keywords: Drug discovery; Molecular dynamic simulation; Virtual screening; mTor inhibitors.