Computer Aided Screening of PI3K Inhibitor Molecules from Database

摘要

Objective: To obtain potent PI3K_γ inhibitors precursor from SPECS database via the method of molecular docking. Methods: Active molecules can be obtained by screening the database. The protein targets were obtained by the SC-PDB database and the Pyrx software under Aotodock-vina was used to screening. Before screening, the reliability of the model was assessed by calculating the root mean square deviation RMSD and the enrichment factor. Cell experiments were carried out by the selected molecules. Results: 28 molecules were obtained by screening. Through the test of molecular cell level, an inhibitor molecule was obtained. The Smile format was c12n (ncclC (=O) N/N=C (/c1cc (NC) (=0) C). Conclusion: The Smile is a new effective PI3K γ inhibitor precursor molecule. This study provides reference for the development of PI3Kγ inhibitors.