An In-Silico Approach of the Antibacterial Activity of Coleus Amboinicus Against Streptococcus Mutans

Coleus amboinicus is a semi-succulent plant with medicinal properties. The essential oils contain active ingredient β-caryophyllene, which exhibits anti-microbial properties. Aim: To identify specific target proteins of CA against Streptococcus mutans, using an in-Silico approach. Methodology: Protein targets of S.mutans -glucansucrase was retrieved from RCSB protein databank and Autodock 4.2 tool was used to carry out the molecular docking. The molecular dynamic study was carried out for the potent target complex by Desmond package. RESULTS: β-caryophyllene showed potent binding affinity towards target proteins, scoring -7.7 kcal/mol. It was found to bind covalently with HIS587, LEU433, TYR916, LEU382, ALA478, TYR610, and PHE907 amino-acid residues. Molecular dynamic result showed that β-caryophyllene with 4 glucansucrase complex was stable during the 50ns. The RMSD & RMSF was stable and showed efficient interaction. Conclusion: The drug moiety containing β-caryophyllene present in CA is a promising candidate in the treatment of oral infections.