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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 and posted on 16.01.2019 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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