Molecular docking and dynamic simulation study to explore quercetin as a multi-potent candidate against gliomas


 Purpose: To search for novel gliomas targets and their inhibitors using a molecular docking approach.
 Methods: Quercetin multi-targeting potential was investigated against some of the emerging such as epidermal growth factor receptor (EGFR), ephrin type-A 2 (EphA2), nicotinamide phosphoribosyltransferase (NMRPTase) plasminogen activator inhibitor-1 (PAI-1). Crucial biochemical interaction quercetin with these were analyzed study.
 Results: interacted strongly via hydrogen bonding important active sites consisting amino acid residues EphA2 PAI-1, showed binding energy -7.44 -7.38 kcal/mol, respectively. Some crucial site acids involved in known PAI-1 (Alw-II-41-27 ACT001) common interactions well, both well did not violate Lipinski rules. Importantly, quercetin-EphA2 quercetin-PAI-1 complexes stable minimal fluctuations within permissible limit observed during 20 ns trajectory performed on desmond simulation platform.
 Conclusion: Despite fact that has been studied extensively various cancer pathways, its transformation from long-time bench candidate into bedside medications still needs further exploration. Nevertheless, present predictive analysis glioma might pave way design therapeutic agents based scaffolds.