Screening of Streptococcus mutans Sortase A Via Myricetin-Like Inhibitors: In Vitro Evaluation and Molecular Docking- Based Virtual
محل انتشار: مجله بیوشیمی پزشکی، دوره: 10، شماره: 1
سال انتشار: 1401
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 72
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شناسه ملی سند علمی:
JR_MEBIO-10-1_007
تاریخ نمایه سازی: 28 تیر 1402
چکیده مقاله:
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 = ۱۵۰). After identifying the srtA gene using the polymerase chain reaction
(PCR) with specific primers, a broth microdilution test was conducted according to CLSI-۲۰۲۰ criteria
to determine the minimum inhibitory concentration (MIC) of myricetin. The in silico exploration of Srt A
inhibitors was performed using AutoDock ۴.۲.۶.
Results: The frequency of S. mutans isolates containing the srtA gene was ۸۷.۳% of which, fifty isolates
(۷۹.۴%) were categorized as susceptible to myricetin (MIC ≤ ۱۶ μg/mL). Of ۲۰ ligands having a high degree
of similarity with myricetin, the best docking results were related to ligand ۲.
Conclusion: It was concluded that myricetin has an inhibitory effect on oral bacteria in vitro, and ligand
۲ had the most negative binding energy (-۴.۶۶ 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.
کلیدواژه ها:
نویسندگان
Mona Maghsoodlou
Department of Microbiology, Gorgan Branch, Islamic Azad University, Gorgan, Iran
Leila Fozouni
Department of Microbiology, Gorgan Branch, Islamic Azad University, Gorgan, Iran
Ali Salehnia Sammak
Department of Microbiology, Rasht Branch, Islamic Azad University, Rasht, Iran