Molecular Docking Study on Myricetin Derivates as The Inhibitors of Glucosyl Transferase SI, A Virulence Factor of Streptococcus Mutans in The Causation of Dental Caries

Abstract

Dental caries is one of the most prevalent infectious diseases in the world. Streptococcus mutans is regarded as a primary microbial agent in the pathogenesis of dental caries. The role of S. mutans in cariogenic activity is its ability to adhere to the initially acquired film, produce acids and synthesize insoluble and soluble glucans that help to maintain plaque by producing glucosyl transferases (Gtfs) which metabolize sucrose into free glucans and fructose. Hence the inhibition of Glucosyl transferases will be an ideal strategy in the prevention of dental caries. The three-dimensional structure of GTF-SI was retrieved from RCSB protein data bank. Its PDB code is 3AIB. A total of 1000 ligands in 2D format were generated from myricetin structure with the help of software ACD chemsketch. Rapid virtual screenings of these compounds were performed in the docking tool iGEMDOCK v2.0. Based on the binding energy a total of four ligands were selected for the further study. The selected four ligands were then analyzed for drug- relevant properties. On the basis of binding affinity and drug like properties, all these four ligands were taken for further molecular docking study. The ligand 4-(5-hydroxy-8-iodo-1,8a- dihydronaphthalen-2-yl) benzene-1,2-diol is found to have excellent drug likeliness score of 2.2 and a drug score of 0.73. Further the ligand also possesses excellent docking free energy. The results clearly indicate that the ligand should have a good inhibitory property for GTF -SI protein and hence can be a potential drug candidate in the prevention of caries caused by S.mutans.