Development and experimental validation of a docking model to identify novel T. cruzi carbonic anhydrase inhibitors with potential antichagasic activity.

LLANOS MANUEL; SBARAGLINI MARIA LAURA; VILLALBA MARIA LUISA; TALEVI ALAN; SUPURAN CLAUDIU; GAVERNET LUCIANA

Buenos Aires

Congreso; Evento: Drug Discovery for Neglected diseases International Congress; 2018

We have developed and properly validated a docking model of TcCA which allowed us to identify potential antichagasic compounds acting as carbonic anhydrase inhibitors. Finally, we're currently running molecular dynamics simulations of TcCA with some identified hits, to shed light on the key molecular interactions responsible for the activity. These results will allow us to maximize these important interactions, as a part of the hit optimization process.