In silico identification of potential inhibitors targeting Streptococcus mutans sortase A

Abstract

A team of researchers has demonstrated a potential new method of designing treatments for dental caries via computer modeling. Jin-Ku Bao and collaborators from Sichuan University, China, used computer-aided drug design techniques to search libraries of compounds for inhibitors of Streptococcus mutans sortase A. This enzyme allows the bacteria to adhere to teeth and facilitate decay. After narrowing the search to nine candidates, Bao's team modeled the compounds' toxicity and pharmacological properties: how the compounds were likely to be absorbed, distributed, metabolized and excreted by hosts. The team found several potent inhibitors, offering a potential new path for designing treatments for diseases associated with bacterial adhesion. The findings are particularly significant considering the status of S. mutans as the principal cause of dental caries.

Keywords

dental caries / molecular dynamics simulation / molecular docking / potential inhibitors / sortase A / Streptococcus mutans

References

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