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Druggable sites identification in Streptococcus mutans VicRK system evaluated by catechols
  • Paulo Henrique Santana Silveira,
  • Samuel Pita
Paulo Henrique Santana Silveira
Universidade Federal da Bahia Instituto Multidisciplinar em Saude

Corresponding Author:[email protected]

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Samuel Pita
Universidade Federal da Bahia - Campus Ondina
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Abstract

Background: Dental caries is a global public health problem, being the most common non-communicable disease. Streptococcus mutans is the causative agent that develops cariogenic dental biofilms in humans due to its ability to produce glycosyltransferases (Gtfs). These Gtfs act in the exopolysaccharides synthesis (EPS) that form biofilms. The gene expression encoding Gtfs is modulated by the VicRK system, which are promising targets for dental biofilm inhibitor developments. Objective: Predict druggable sites of Streptococcus mutans VicK protein through molecular docking with catechols. Methods: The prediction of VicK druggable sites was performed by PockDrug and FTMap servers. From these data, a virtual screening of 383 catechols was performed on AutoDock4.2. After docking analysis some ligand efficiency indexes were calculated: LE, LELP, LLE and BEI. Results: Three interaction sites (S1, S2 and S3) were predicted for VicK, covering most important residues for its stability and enzymatic activity. The catechols selected by the virtual screening interacted with main amino acids for VicK auto kinase, and phosphatase activity and showed optimal values ​​of ligand efficiency (LE, LELP, LLE and BEI). Conclusion: After Virtual Screening calculations, some catechols interacted favorably with essential residues for VicK autokinase and phosphatase activities and presented optimal values ​​of ligand efficiency (LE, LELP, LLE and BEI). Thus, catechols are promising compounds for future in vitro tests aiming to develop new anticariogenic and antimicrobial agents.