JUL /2018 Micar21 -

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
Publication Date (Web): April 20, 2018
Copyright © 2019 J.Med Chem
*E-mail: fratev@micar21.com.


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.

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