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Submitted: 04 Feb 2022
Revision: 19 Feb 2022
Accepted: 20 Feb 2022
ePublished: 25 Jun 2022
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Avicenna J Med Biochem. 2022;10: 52-57.
doi: 10.34172/ajmb.2022.07
  Abstract View: 143
  PDF Download: 54

Original Article

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

Mona Maghsoodlou 1 ORCID logo, Leila Fozouni 1* ORCID logo, Ali Salehnia Sammak 2 ORCID logo

1 Department of Microbiology, Gorgan Branch, Islamic Azad University, Gorgan, Iran
2 Department of Microbiology, Rasht Branch, Islamic Azad University, Rasht, Iran
*Corresponding Author: Corresponding author: Leila Fozouni, Shahid Kalantari´s Boulevard Daneshgah Street, Department of Microbiology, Gorgan, Iran. Tel:+989111518674 Email: , Email: L.fozouni@gorganiau.ac.ir

Abstract

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.

Keywords: Streptococcus mutans, Molecular docking, Myricetin, Sortase A,

Please cite this article as follows: Maghsoodlou M, Fozouni L, Salehnia Sammak A. Screening of streptococcus mutans sortase a via myricetin-like inhibitors: in vitro evaluation and molecular docking-based virtual. Avicenna J Med Biochem. 2022; 10(1):52-57. doi:10.34172/ ajmb.2022.07
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