Screening of Streptococcus mutans Sortase A Via Myricetin-Like Inhibitors: In Vitro Evaluation and Molecular Docking-Based Virtual

Article Type:
Research/Original Article (دارای رتبه معتبر)

Dental caries is one of the most common causes threatening human health globally. Sortase A (Srt A) as a transpeptidase, mediates the attachment of the Streptococcus mutans cell wall to dental surfaces by biofilm formation. Due to the development of multidrug-resistance bacteria, attempting to discover growth inhibitors is logical and promising.


The current study aimed at the experimental and docking-based virtual screening of myricetinlike inhibitors for the inhibition of Srt A enzyme in S. mutans isolates.


Sixty-three S. mutans were isolated from pupils based on cultural, morphological, and biochemical characteristics (N=150). After identifying the srtA gene using the polymerase chain reaction (PCR) with specific primers, a broth microdilution test was conducted according to CLSI-2020 criteria to determine the minimum inhibitory concentration (MIC) of myricetin. The in silico exploration of Srt A inhibitors was performed using AutoDock 4.2.6.


The frequency of S. mutans isolates containing the srtA gene was 87.3% of which, fifty isolates (79.4%) were categorized as susceptible to myricetin (MIC,≤16 μg/mL). Of 20 ligands having a high degree of similarity with myricetin, the best docking results were related to ligand 2.


It was concluded that myricetin has an inhibitory effect on oral bacteria in vitro, and ligand 2 had the most negative binding energy (-4.66 kcal/mol) and favorably interacts with the key amino acid residues at the active site of Srt A. Accordingly, this ligand can be utilized as a lead compound for further studies to discover novel inhibitors targeting Srt A in S. mutans.

Avicenna Journal of Medical Biochemistry, Volume:10 Issue: 1, Jun 2022
52 to 57  
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