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AKT1_drugdiscovery.pdf (3.37 MB)

Discovery of New AKT1 Inhibitors by Combination of In silico Structure Based Virtual Screening Approaches and Biological Evaluations

preprint
submitted on 16.01.2019, 00:54 and posted on 16.01.2019, 17:22 by Filip Fratev, Denisse A. Gutierrez, Renato J. Aguilera, suman sirimulla
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.

Funding

University of Texas at El Paso School of Pharmacy

History

Email Address of Submitting Author

ssirimulla@utep.edu

Institution

The University of Texas at El Paso

Country

USA

ORCID For Submitting Author

0000-0003-4665-6665

Declaration of Conflict of Interest

The authors declare no conflict of interest

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