Advances and challenges in drug design against dental caries: Application of in silico approaches

Dental caries, a chronic disease characterized by tooth decay, occupies the second position in terms of disease burden and is primarily caused by cariogenic bacteria, especially Streptococcus mutans, because of its acidogenic, aciduric, and biofilm-forming capabilities. Developing novel targeted ant...

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Veröffentlicht in:Journal of pharmaceutical analysis Jg. 15; H. 6; S. 101161 - 13
Hauptverfasser: Chen, Zhongxin, Zhao, Xinyao, Zheng, Hanyu, Wang, Yufei, Zhang, Linglin
Format: Journal Article
Sprache:Englisch
Veröffentlicht: China Elsevier B.V 01.06.2025
Xi'an Jiaotong University, Journal of Pharmaceutical Analysis
Xi'an Jiaotong University
Elsevier
Schlagworte:
Acids
Adenosine triphosphatase
AI-Assisted drug design
Antigen I/II
Antigens
Bacteria
Biofilms
Biological activity
Chronic illnesses
Computer-aided drug design
Dental caries
Drug delivery
Drug development
Fluorides
Glucosyltransferases
Ligands
Metabolism
Oxidative stress
Review Paper
Signal transduction
Sortase
Sortase A
Streptococcus mutans
Virulence
Dental caries
Sortase A
Computer-aided drug design
Antigen I/II
Glucosyltransferases
Streptococcus mutans
AI-Assisted drug design
ISSN:2095-1779, 2214-0883, 2214-0883
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Zusammenfassung:Dental caries, a chronic disease characterized by tooth decay, occupies the second position in terms of disease burden and is primarily caused by cariogenic bacteria, especially Streptococcus mutans, because of its acidogenic, aciduric, and biofilm-forming capabilities. Developing novel targeted anti-virulence agents is always a focal point in caries control to overcome the limitations of conventional anti-virulence agents. The current study represents an up-to-date review of in silico approaches of drug design against dental caries, which have emerged more and more powerful complementary to biochemical attempts. Firstly, we categorize the in silico approaches into computer-aided drug design (CADD) and AI-assisted drug design (AIDD) and highlight the specific methods and models they contain respectively. Subsequently, we detail the design of anti-virulence drugs targeting single or multiple cariogenic virulence targets of S. mutans, such as glucosyltransferases (Gtfs), antigen I/II (AgI/II), sortase A (SrtA), the VicRK signal transduction system and superoxide dismutases (SODs). Finally, we outline the current opportunities and challenges encountered in this field to aid future endeavors and applications of CADD and AIDD in anti-virulence drug design. [Display omitted] •Specific methods and models with CADD and AIDD are comprehensively summarized.•The design of single- and multi-target drugs against Streptococcus mutans are detailed.•The current limitations of targeted anti-caries drug design were discussed.
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ISSN:2095-1779
2214-0883
2214-0883
DOI:10.1016/j.jpha.2024.101161