Shyamapada Mandal
University of Gour Banga, India
Title: Exploring the inhibitory role of persicaria hydropiper bioactive compounds against 2KID protein associated with staphylococcus aureus biofilm formation: Molecular docking, dynamic simulation and pharmacological property analysis
Biography
Biography: Shyamapada Mandal
Abstract
The current communication states the role of Persicaria hydropiper (L.) bioactive compounds in the inhibition of Staphylococcus aureus sortase A through bioinformatic approaches. The P. hydropiper-derived phytochemicals (kaempferol, winterin, isalpinin, quercitrin, and confertifolin) 3D structures (on retrieval from PubChem) were docked to Staphylococcus aureus sortase A (2KID) protein, using AutoDoc Vina. Pharmacological properties of the phytochemical ligands were determined through Lipinski’s rule of 5, and ADMET analysis and bioavailability score prediction. All the ligands displayed good affinity to 2KID protein, displaying binding energy ranging from -8.0 kcal/mol (kaempferol)) to 7.1 kcal/mol (confertifolin), compared to a conventional antibiotic, ciprofloxacin (binding energy: -6.7 kcal/mol). Because of its highest affinity to 2KID protein, kaempferol was subjected to molecular dynamic simulation study, which along with the binding free energy calculation will help characterize the stability of 2KID- kaempferol interaction. Hence, P. hydropiper phytochemicals might be useful in the development of drugs for the treatment against infection caused with biofilm forming Staphylococcus aureus.