Discovery-of-New-AKT1-Inhibitors-by-Combination-of-In-silico-Structure-Based-Virtual-Screening-Approaches-and-Biological-Evaluations
Filip Fratev / Micar21
Filip Fratev, Micar21, Denisse A. Gutierrez Renato J. Aguilera suman sirimulla
*E-mail: fratev@micar21.com.
Journal of Biomolecular, Structure, and Dynamics, Nov 2019 Accepted In press.
Abstract
AKT1 is emerging as a useful target for treating cancer. Herein, we discovered a new set of ligands that inhibit the AKT1, as shown by in vitro binding and cell line studies, using a newly designed virtual screening protocol that combines structure-based pharmacophore and docking screens. Taking together with the biological data, the combination of structure based pharamcophore and docking methods demonstrated reasonable success rate in identifying new inhibitors (60-70%) proving the success of aforementioned approach. A detail analysis of the ligand-protein interactions was performed explaining observed activities.