screening of streptococcus mutans sortase a via myricetin-like inhibitors: in vitro evaluation and molecular docking- based virtual

Background: 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. objectives: 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. methods: 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. results: 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. conclusion: 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.