Studying the Inhibitory Effects of Some Chalcone Derivatives on <i>Streptococcus mutans</i> Sortase A to Prevent Dental Caries: An In Silico Approach

Background: Streptococcus mutans is one of the most important microorganisms in tooth decay. Sortase A (SrtA) S. responsible for attachment bacteria to host cell and biofilm formation. Therefore, it seems necessary investigate inhibitors this enzyme prevent dental caries. Chalcones are always interest medical community due their wide range biological activities. Many studies have reported that chalcone can help The present study was conducted identify potential SrtA with skeleton. Methods: derivatives were obtained from ZINC15, LEA3D, PubChem databases, then selected compounds optimized by HyperChem software. affinity these total binding free energy (ΔGbind) estimated AutoDock 4.0 program. Finally, drug-likeness screening absorption, distribution, metabolism, excretion, toxicity (ADMET) properties best ligands using online servers. Results: Compared chalcone, four studied ligands, including 2, 7, 8, 9 demonstrated high SrtA, suitable ADMET properties. Ligand interacted key residues active site negative ΔGbind (-4.64 kcal/mol). conformation ligand had overlap chalcone. Conclusion: By complementary both vitro vivo on inhibitory effects 9, be useful controlling decay diseases.