Advances and challenges in drug design against dental caries: Application of <i>in silico</i> approaches

Zhongxin Chen; Xinyao Zhao; Hanyu Zheng; Yufei Wang; Linglin Zhang

doi:10.1016/j.jpha.2024.101161

Volume 15 Issue 6

Jun. 2025

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Zhongxin Chen, Xinyao Zhao, Hanyu Zheng, Yufei Wang, Linglin Zhang. Advances and challenges in drug design against dental caries: Application of in silico approaches[J]. Journal of Pharmaceutical Analysis, 2025, 15(6): 101161. doi: 10.1016/j.jpha.2024.101161

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Zhongxin Chen, Xinyao Zhao, Hanyu Zheng, Yufei Wang, Linglin Zhang. Advances and challenges in drug design against dental caries: Application of in silico approaches[J]. Journal of Pharmaceutical Analysis, 2025, 15(6): 101161. doi: 10.1016/j.jpha.2024.101161

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

doi: 10.1016/j.jpha.2024.101161

Zhongxin Chen^a,b,
Xinyao Zhao^a,
Hanyu Zheng^a,c,
Yufei Wang^{a,b
,
,},
Linglin Zhang^{a,b
,
,}

a. State Key Laboratory of Oral Diseases & National Center for Stomatology & National Clinical Research Center for Oral Diseases, West China Hospital of Stomatology, Sichuan University, Chengdu, 610041, China;
b. Department of Endodontic and Operative Dentistry, West China Hospital of Stomatology, Sichuan University, Chengdu, 610041, China;
c. The College of Life Science, Sichuan University, Chengdu, 610041, China

Funds:

This work is supported by the Sichuan Science and Technology Program, China (Grant Nos.: 2023ZYD0105 and 2023YFS0343).

Received Date: Aug. 12, 2024
Accepted Date: Dec. 05, 2024
Rev Recd Date: Nov. 20, 2024
Publish Date: Dec. 09, 2024

Abstract

Abstract

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.
- Dental caries,
- Streptococcus mutans,
- Computer-aided drug design,
- AI-Assisted drug design,
- Glucosyltransferases,
- Antigen I/II,
- Sortase A

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References(89)

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