Molecular docking studies FDA approved Quercetin inhibitory potential of ATP synthase F0F1 subunit beta from Streptococcus mutans

Abstract

Flavonoids primarily function as antioxidants because they modulate metabolism or because they block many pro-oxidant pathways associated with aging.
Quercetin (3,3,4,5,7-pentahydroxyflavone) is one of the most well-studied flavonoids and is found in many plants.Because it inhibits the F1Fo ATP synthase (ATP
synthase), a nanomachine involved in oxidative phosphorylation that produces ATP, quercetin molecules function as antioxidants. Streptococcus mutans ATP
synthase subunit beta protein sequence was retrieved from Uniprot database and the subsequent structural Modeling was done using C-I-TASSER web server. The
predicted Model was validated using PROCHECK Server. 3D ligand coordinates of Quercetin were downloaded from the PubChem database. Both Protein and
Ligand were prepared using AutoDock Tools and LigPlot software tools were used for molecular visualization and analysis.
The present study includes the results of ATP Model Validation using PROCHECK
which shows Favoured regions more than 90% that indicates good quality model and Ribbon view of ATP-Quercetin complex was observed with a Binding
Affinity -6.95 kcal/mol. The conclusion of our study suggest that the inhibition of mitochondrial F0F1-ATPase/ATP synthase may be a possible mechanism involved
in the various effects of polyphenolics found in food and quercetin targets F1 in order to reduce the F0F1-ATPase activity.