Molecular Docking of Phytochemicals against <i>Streptococcus mutans</i> Virulence Targets: A Proteomic Insight into Drug Planning

Streptococcus mutans (S. mutans) is the most prevalent and associated with dental caries. Here we aim to identify, through an in silico study, potential bioactive molecules against S. mutans. Twenty-four proven action were selected: 1-methoxyficifolinol; 5,7,2′,4′-tetrahydroxy-8-lavandulylflavanone (sophoraflavanone G); 6,8-diprenylgenistein; apigenin; artocarpesin; artocarpin; darbergioidin; dihydrobiochanin A; dihydrocajanin (5,2′,4′-trihydroxy-7-methoxyisoflavanone); erycristagallin; Erystagallin; ferreirin; fisetin; kaempferol; licoricidin; licorisoflavan C; E; luteolin (3′,4′,5,7-tetrahydroxyflavone); malvidin-3,5-diglucoside; myricetin; orientanol B; quercetin; quercitrin. Moreover, selected nine important target proteins for virulence of this microorganism perform as drug targets: antigen I/II (region V) (PDB: 1JMM); Antigen (carbox-terminal region) 3QE5); Spap 3OPU); UA159sp signaling peptide 2I2J); TCP3 2I2H); ATP-binding protein ComA 3VX4); glucanosucrase 3AIC); dextranase 3VMO), Hemolysin 2RK5). Five revealed be best ligands at least three proteins, highlighting following compounds: 11 (erystagallin), 10 (erycristagallin), 1 (methoxyficifonilol), 20 (malvidin-3,5-diglucoside), 2 G), which indicates a possible multi-target these compounds. Therefore, based on findings, vitro vivo tests should performed validate effectiveness compounds inhibiting factors. Furthermore, promising results assays will allow incorporation phytoconstituents products oral use control tooth decay.