Good poses and good scores were obvious by SP docking, but what was the binding free energy of the docked complex was another problem. Docking results showed the active compounds did bind to the active site of the protein, but could this association last long enough to elicit any potential biological response, as biological response largely depends upon the binding free energy of the association. Therefore, the docked complexes in SP mode were subjected to binding free energy calculation (MM-GBSA) using the Prime module of Maestro [50]. A total of 14 active compounds were selected for this analysis.

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