Abstract
•Virtual screening and structure-based prediction of macrolide compounds against FMS-like tyrosine kinase 3 receptors.•Selected 990 candidates of marine macrolides, 311 were failed due to generation of insufficient conformers.•22 compounds were also failed to dock within the receptor, while the remaining 657 marine macrolide entities elicited successful docking.•The pharmacokinetics and ADME properties revealed the drug likeliness of the macrolides.
Marine organisms are a definitive source of antibiotics and kinase inhibitors which provide cues for discovering novel drug leads. Marine macrolides are getting much attraction due to their enzyme inhibitory potential. The present study comprehensively dealt with the virtual screening and structure-based prediction of macrolide compounds against FMS-like tyrosine kinase 3 receptors (FLT3). The FLT3 was chosen as a biological target against the 990 marine macrolides. Before the virtual screening of macrolide compounds, validation of molecular docking was carried out by re-docking of co-crystallized Gilteritinib within the FLT3. Among the selected 990 candidates of marine macrolides, 311 were failed due to the generation of insufficient conformers. Amongst the successful compounds, 22 compounds were also failed to dock within the receptor, while the remaining 657 marine macrolide entities elicited successful docking. The HYBRID Chemguass4 Score ranged from -10.17 to -0.02. This vast difference in the HYBRID ChemGuass4 score is attributed to the difference in binding potential with the receptor's binding pocket. The top ten compounds were selected based on the HYBRID ChemGuass4 Score lower than -8.0 against FLT3. The pharmacokinetics and ADME properties revealed the drug likeliness of the macrolides.