Studying the Inhibitory Effects of Some Chalcone Derivatives on Streptococcus mutans Sortase A to Prevent Dental Caries: An In Silico Approach
محل انتشار: میکروبیولوژی بالینی و عفونت، دوره: 9، شماره: 4
سال انتشار: 1401
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 74
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شناسه ملی سند علمی:
JR_JCMI-9-4_005
تاریخ نمایه سازی: 14 آذر 1402
چکیده مقاله:
Background: Streptococcus mutans is one of the most important microorganisms in tooth decay. Sortase
A (SrtA) of S. mutans is responsible for the attachment of bacteria to the host cell and biofilm formation.
Therefore, it seems necessary to investigate the inhibitors of this enzyme to prevent dental caries. Chalcones
are always of interest in the medical community due to their wide range of biological activities. Many
studies have reported that chalcone can help prevent caries. The present study was conducted to identify
potential SrtA inhibitors with the chalcone skeleton.
Methods: The chalcone derivatives were obtained from the ZINC۱۵, LEA۳D, and PubChem databases, and
then the selected compounds were optimized by HyperChem software. The affinity of these compounds
to SrtA and total binding free energy (ΔGbind) were estimated by the AutoDock ۴.۰ program. Finally, druglikeness
screening and absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of
the best ligands were obtained using online servers.
Results: Compared to chalcone, four of the studied ligands, including compounds ۲, ۷, ۸, and ۹
demonstrated high affinity for binding to S. mutans SrtA, with suitable drug-likeness and ADMET properties.
Ligand ۹ interacted with the key residues in the active site by the most negative ΔGbind (-۴.۶۴ kcal/mol). The
best conformation of this ligand had the most overlap with the chalcone.
Conclusion: By complementary both in vitro and in vivo studies on the inhibitory effects of compounds ۲,
۷, ۸, and ۹, the present study can be useful in controlling tooth decay and dental diseases.
کلیدواژه ها:
نویسندگان
Azizeh Asadzadeh
Department of Biology, Faculty of Science, Nour Danesh Institute of Higher Education, Meymeh, Isfahan, Iran
Masoumeh Abbasi
Department of Microbiology, Faculty of Basic Science, Malekan Branch, Islamic Azad University, Malekan, Iran
Zahra Pournuroz Nodeh
Department of Chemistry, Lahijan Branch, Islamic Azad University, Lahijan, Iran
Fatemeh Mahmoudi
Department of Biology, Faculty of Science, Zand Institute of Higher Education, Shiraz, Fars, Iran