Studying the Inhibitory Effects of Some Chalcone Derivatives on Streptococcus mutans Sortase A to Prevent Dental Caries: An In Silico Approach
عنوان مقاله: Studying the Inhibitory Effects of Some Chalcone Derivatives on Streptococcus mutans Sortase A to Prevent Dental Caries:
An In Silico Approach
شناسه ملی مقاله: JR_JCMI-9-4_005
منتشر شده در Dec در سال 1401
شناسه ملی مقاله: JR_JCMI-9-4_005
منتشر شده در Dec در سال 1401
مشخصات نویسندگان مقاله:
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
خلاصه مقاله:
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
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.
کلمات کلیدی: Chalcone derivatives, In silico, Streptococcus mutans, Sortase A, Molecular docking, Dental caries
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/1841885/