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#5731. Investigation of the antimicrobial activities of various antimicrobial agents on Streptococcus Mutans Sortase A through computer-aided drug design (CADD) approaches
| July 2026 | publication date |
| Proposal available till | 29-05-2025 |
| 4 total number of authors per manuscript | 0 $ |
| The title of the journal is available only for the authors who have already paid for |
| Journal’s subject area: |
| Health Informatics; Computer Science Applications; Software; |
| place 1 | place 2 | place 3 | place 4 |
| Free | Free | Free | Free |
| 2350 $ | 1200 $ | 1050 $ | 900 $ |
Contract №5731.1   | Contract №5731.2 | Contract №5731.3 | Contract №5731.4 |
1 place - free (for sale)
2 place - free (for sale)
3 place - free (for sale)
4 place - free (for sale)
Abstract:
Background and objective:: Tooth decay is a common chronic disease that causes pain, tooth loss, malnutrition, anxiety and significantly affects half of the worlds population. Streptococcus mutans (S.mutans), is considered the main pathogen causing tooth decay. Sortase A (SrtA), one of the surface proteins of S. mutans, is a potential target in the development of antimicrobial and caries prevention agents for preventing infections associated with biofilm formation. Recently, various SrtA inhibitors, including small molecules and natural product, especially, trans-chalcone, chlorhexidine (CHX) and flavonoid compounds, which exhibit effective inhibition against SrtA, have been identified. However, due to the limited number of inhibitors, multi-drug resistance and side-effects the discovery of new inhibitors for SrtA is essential. Methods:: In this case, various compounds aimed at the target enzyme underwent high-throughput screening with small molecule libraries. For this screening of a total of 178 compounds, 163 were found to be pharmacokinetically suitable by performing an absorption, distribution, metabolism, and excretion (ADME) analysis. Molecular docking was then applied to investigate the interaction mechanism among these suitable compounds and the target enzyme structure at the molecular level.
Keywords:
Enzyme inhibition; Molecular docking; Molecular dynamic simulations; S.mutans; SrtA; Tooth decay
Contacts :
2 place - free (for sale)
3 place - free (for sale)
4 place - free (for sale)
Abstract:
Background and objective:: Tooth decay is a common chronic disease that causes pain, tooth loss, malnutrition, anxiety and significantly affects half of the worlds population. Streptococcus mutans (S.mutans), is considered the main pathogen causing tooth decay. Sortase A (SrtA), one of the surface proteins of S. mutans, is a potential target in the development of antimicrobial and caries prevention agents for preventing infections associated with biofilm formation. Recently, various SrtA inhibitors, including small molecules and natural product, especially, trans-chalcone, chlorhexidine (CHX) and flavonoid compounds, which exhibit effective inhibition against SrtA, have been identified. However, due to the limited number of inhibitors, multi-drug resistance and side-effects the discovery of new inhibitors for SrtA is essential. Methods:: In this case, various compounds aimed at the target enzyme underwent high-throughput screening with small molecule libraries. For this screening of a total of 178 compounds, 163 were found to be pharmacokinetically suitable by performing an absorption, distribution, metabolism, and excretion (ADME) analysis. Molecular docking was then applied to investigate the interaction mechanism among these suitable compounds and the target enzyme structure at the molecular level.
Keywords:
Enzyme inhibition; Molecular docking; Molecular dynamic simulations; S.mutans; SrtA; Tooth decay
Contacts :
