{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T12:29:51Z","timestamp":1785155391543,"version":"3.55.0"},"reference-count":89,"publisher":"Elsevier BV","issue":"6","license":[{"start":{"date-parts":[[2025,6,1]],"date-time":"2025-06-01T00:00:00Z","timestamp":1748736000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2025,6,1]],"date-time":"2025-06-01T00:00:00Z","timestamp":1748736000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2024,12,5]],"date-time":"2024-12-05T00:00:00Z","timestamp":1733356800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100012542","name":"Sichuan Province Science and Technology Support Program","doi-asserted-by":"publisher","award":["2023ZYD0105"],"award-info":[{"award-number":["2023ZYD0105"]}],"id":[{"id":"10.13039\/100012542","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100012542","name":"Sichuan Province Science and Technology Support Program","doi-asserted-by":"publisher","award":["2023YFS0343"],"award-info":[{"award-number":["2023YFS0343"]}],"id":[{"id":"10.13039\/100012542","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Pharmaceutical Analysis"],"published-print":{"date-parts":[[2025,6]]},"DOI":"10.1016\/j.jpha.2024.101161","type":"journal-article","created":{"date-parts":[[2024,12,9]],"date-time":"2024-12-09T12:19:04Z","timestamp":1733746744000},"page":"101161","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":9,"title":["Advances and challenges in drug design against dental caries: Application of in silico approaches"],"prefix":"10.1016","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8895-1908","authenticated-orcid":false,"given":"Zhongxin","family":"Chen","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xinyao","family":"Zhao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hanyu","family":"Zheng","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2661-5113","authenticated-orcid":false,"given":"Yufei","family":"Wang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Linglin","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jpha.2024.101161_bib1","doi-asserted-by":"crossref","DOI":"10.3389\/fpubh.2022.916878","article-title":"Subgroup detection-based dental caries status and inequalities trend exploration: A nationwide, 10-year-repeated cross-sectional study","volume":"10","author":"He","year":"2022","journal-title":"Front. Public Health"},{"key":"10.1016\/j.jpha.2024.101161_bib2","doi-asserted-by":"crossref","first-page":"1545","DOI":"10.1016\/S0140-6736(16)31678-6","article-title":"Global, regional, and national incidence, prevalence, and years lived with disability for 310 diseases and injuries, 1990-2015: A systematic analysis for the Global Burden of Disease Study 2015","volume":"388","year":"2016","journal-title":"Lancet"},{"key":"10.1016\/j.jpha.2024.101161_bib3","doi-asserted-by":"crossref","DOI":"10.1080\/20002297.2023.2225257","article-title":"Regulatory mechanisms of exopolysaccharide synthesis and biofilm formation in Streptococcus mutans","volume":"15","author":"Zheng","year":"2023","journal-title":"J. Oral Microbiol."},{"key":"10.1016\/j.jpha.2024.101161_bib4","article-title":"Sorting out the superbugs: Potential of sortase A inhibitors among other antimicrobial strategies to tackle the problem of antibiotic resistance","volume":"10","author":"Zrelovs","year":"2021","journal-title":"Antibiotics (Basel)"},{"key":"10.1016\/j.jpha.2024.101161_bib5","article-title":"Oxidative stress response: A critical factor affecting the ecological competitiveness of Streptococcus mutans","volume":"16","author":"Cheng","year":"2023","journal-title":"J. Oral Microbiol."},{"key":"10.1016\/j.jpha.2024.101161_bib6","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1111\/omi.12388","article-title":"Molecular and regulatory mechanisms of oxidative stress adaptation in Streptococcus mutans","volume":"38","author":"Yu","year":"2023","journal-title":"Mol. Oral Microbiol."},{"key":"10.1016\/j.jpha.2024.101161_bib7","doi-asserted-by":"crossref","DOI":"10.1001\/jama.2023.21984","article-title":"Dental caries in adults, adolescents, and children","volume":"330","author":"Jin","year":"2023","journal-title":"JAMA"},{"key":"10.1016\/j.jpha.2024.101161_bib8","article-title":"The international caries classification and management system (ICCMS\u2122) an example of a caries management pathway","volume":"15 Suppl 1","author":"Ismail","year":"2015","journal-title":"BMC Oral Health"},{"key":"10.1016\/j.jpha.2024.101161_bib9","doi-asserted-by":"crossref","first-page":"S85","DOI":"10.1111\/jcpe.12687","article-title":"Prevention and control of dental caries and periodontal diseases at individual and population level: Consensus report of group 3 of joint EFP\/ORCA workshop on the boundaries between caries and periodontal diseases","volume":"44","author":"Jepsen","year":"2017","journal-title":"J. Clin. Periodontol."},{"key":"10.1016\/j.jpha.2024.101161_bib10","doi-asserted-by":"crossref","DOI":"10.1080\/20002297.2017.1344509","article-title":"Fluoride resistance in Streptococcus mutans: A mini review","volume":"9","author":"Liao","year":"2017","journal-title":"J. Oral Microbiol."},{"key":"10.1016\/j.jpha.2024.101161_bib11","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1016\/j.jdent.2018.12.017","article-title":"Sodium fluoride and silver diamine fluoride-coated tooth surfaces inhibit bacterial acid production at the bacteria\/tooth interface","volume":"84","author":"Ishiguro","year":"2019","journal-title":"J. Dent."},{"key":"10.1016\/j.jpha.2024.101161_bib12","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1159\/000344014","article-title":"Divalent cations enhance fluoride binding to Streptococcus mutans and Streptococcus sanguinis cells and subsequently inhibit bacterial acid production","volume":"47","author":"Domon-Tawaraya","year":"2013","journal-title":"Caries Res."},{"key":"10.1016\/j.jpha.2024.101161_bib13","doi-asserted-by":"crossref","DOI":"10.3390\/molecules25092232","article-title":"Modulation of lipoteichoic acids and exopolysaccharides prevents Streptococcus mutans biofilm accumulation","volume":"25","author":"Castillo Pedraza","year":"2020","journal-title":"Molecules"},{"key":"10.1016\/j.jpha.2024.101161_bib14","doi-asserted-by":"crossref","DOI":"10.1128\/AAC.00251-20","article-title":"Antibacterial effect of caffeic acid phenethyl ester on cariogenic bacteria and Streptococcus mutans biofilms","volume":"64","author":"Niu","year":"2020","journal-title":"Antimicrob. Agents Chemother."},{"key":"10.1016\/j.jpha.2024.101161_bib15","doi-asserted-by":"crossref","first-page":"524","DOI":"10.1159\/000528057","article-title":"Combined treatment with fluoride and antimicrobial peptide GH12 efficiently controls caries in vitro and in vivo","volume":"56","author":"Wang","year":"2022","journal-title":"Caries Res."},{"key":"10.1016\/j.jpha.2024.101161_bib16","article-title":"Investigation of drug resistance of caries-related streptococci to antimicrobial peptide GH12","volume":"12","author":"Li","year":"2022","journal-title":"Front. Cell. Infect. Microbiol."},{"key":"10.1016\/j.jpha.2024.101161_bib17","doi-asserted-by":"crossref","DOI":"10.1016\/j.sbi.2023.102537","article-title":"Artificial intelligence in multi-objective drug design","volume":"79","author":"Luukkonen","year":"2023","journal-title":"Curr. Opin. Struct. Biol."},{"key":"10.1016\/j.jpha.2024.101161_bib18","doi-asserted-by":"crossref","first-page":"592","DOI":"10.1016\/j.tips.2019.06.004","article-title":"Advancing drug discovery via artificial intelligence","volume":"40","author":"Chan","year":"2019","journal-title":"Trends Pharmacol. Sci."},{"key":"10.1016\/j.jpha.2024.101161_bib19","doi-asserted-by":"crossref","DOI":"10.3390\/molecules27134169","article-title":"Application of mathematical modeling and computational tools in the modern drug design and development process","volume":"27","author":"Hasan","year":"2022","journal-title":"Molecules"},{"key":"10.1016\/j.jpha.2024.101161_bib20","doi-asserted-by":"crossref","DOI":"10.3390\/pharmaceutics15041260","article-title":"Artificial intelligence in drug metabolism and excretion prediction: Recent advances, challenges, and future perspectives","volume":"15","author":"Tran","year":"2023","journal-title":"Pharmaceutics"},{"key":"10.1016\/j.jpha.2024.101161_bib21","doi-asserted-by":"crossref","DOI":"10.1016\/j.compbiomed.2021.104851","article-title":"In silico methods and tools for drug discovery","volume":"137","author":"Shaker","year":"2021","journal-title":"Comput. Biol. Med."},{"key":"10.1016\/j.jpha.2024.101161_bib22","article-title":"Structure-based discovery of small molecule inhibitors of cariogenic virulence","volume":"7","author":"Zhang","year":"2017","journal-title":"Sci. Rep."},{"key":"10.1016\/j.jpha.2024.101161_bib23","doi-asserted-by":"crossref","first-page":"967","DOI":"10.1016\/j.drudis.2021.11.023","article-title":"Enhancing preclinical drug discovery with artificial intelligence","volume":"27","author":"Vijayan","year":"2022","journal-title":"Drug Discov. Today"},{"key":"10.1016\/j.jpha.2024.101161_bib24","doi-asserted-by":"crossref","DOI":"10.3389\/fphar.2022.864412","article-title":"Machine learning in antibacterial drug design","volume":"13","author":"Juki\u010d","year":"2022","journal-title":"Front. Pharmacol."},{"key":"10.1016\/j.jpha.2024.101161_bib25","doi-asserted-by":"crossref","DOI":"10.3390\/molecules28031324","article-title":"Computer-aided drug design towards new psychotropic and neurological drugs","volume":"28","author":"Dorahy","year":"2023","journal-title":"Molecules"},{"key":"10.1016\/j.jpha.2024.101161_bib26","doi-asserted-by":"crossref","DOI":"10.3389\/fphar.2020.00733","article-title":"Discovering anti-cancer drugs via computational methods","volume":"11","author":"Cui","year":"2020","journal-title":"Front. Pharmacol."},{"key":"10.1016\/j.jpha.2024.101161_bib27","doi-asserted-by":"crossref","DOI":"10.3390\/ph15050646","article-title":"Drug design by pharmacophore and virtual screening approach","volume":"15","author":"Giordano","year":"2022","journal-title":"Pharmaceuticals (Basel)"},{"key":"10.1016\/j.jpha.2024.101161_bib28","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2021.113705","article-title":"Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review","volume":"224","author":"Sabe","year":"2021","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.jpha.2024.101161_bib29","doi-asserted-by":"crossref","DOI":"10.1016\/j.drudis.2023.103665","article-title":"Advances of computer-aided drug design (CADD) in the development of anti-Azheimer\u2019s-disease drugs","volume":"28","author":"Niu","year":"2023","journal-title":"Drug Discov. Today"},{"key":"10.1016\/j.jpha.2024.101161_bib30","doi-asserted-by":"crossref","first-page":"1686","DOI":"10.1007\/s12272-015-0640-5","article-title":"Role of computer-aided drug design in modern drug discovery","volume":"38","author":"Macalino","year":"2015","journal-title":"Arch. Pharm. Res."},{"key":"10.1016\/j.jpha.2024.101161_bib31","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejps.2022.106324","article-title":"CADD, AI and ML in drug discovery: A comprehensive review","volume":"181","author":"Vemula","year":"2023","journal-title":"Eur. J. Pharm. Sci."},{"key":"10.1016\/j.jpha.2024.101161_bib32","doi-asserted-by":"crossref","DOI":"10.3390\/ijms22105212","article-title":"Two decades of 4D-QSAR: A dying art or staging a comeback?","volume":"22","author":"Bak","year":"2021","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.jpha.2024.101161_bib33","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1093\/toxsci\/kfs095","article-title":"Predictive modeling of chemical hazard by integrating numerical descriptors of chemical structures and short-term toxicity assay data","volume":"127","author":"Rusyn","year":"2012","journal-title":"Toxicol. Sci."},{"key":"10.1016\/j.jpha.2024.101161_bib34","doi-asserted-by":"crossref","first-page":"124","DOI":"10.1016\/j.tibs.2021.06.008","article-title":"Drug discovery in the era of cryo-electron microscopy","volume":"47","author":"Robertson","year":"2022","journal-title":"Trends Biochem. Sci."},{"key":"10.1016\/j.jpha.2024.101161_bib35","doi-asserted-by":"crossref","first-page":"13384","DOI":"10.3390\/molecules200713384","article-title":"Molecular docking and structure-based drug design strategies","volume":"20","author":"Ferreira","year":"2015","journal-title":"Molecules"},{"key":"10.1016\/j.jpha.2024.101161_bib36","doi-asserted-by":"crossref","DOI":"10.3389\/fchem.2020.00343","article-title":"Structure-based virtual screening: From classical to artificial intelligence","volume":"8","author":"Maia","year":"2020","journal-title":"Front. Chem."},{"key":"10.1016\/j.jpha.2024.101161_bib37","doi-asserted-by":"crossref","DOI":"10.3390\/molecules25204723","article-title":"Merging ligand-based and structure-based methods in drug discovery: An overview of combined virtual screening approaches","volume":"25","author":"V\u00e1zquez","year":"2020","journal-title":"Molecules"},{"key":"10.1016\/j.jpha.2024.101161_bib38","doi-asserted-by":"crossref","DOI":"10.1093\/bib\/bbab430","article-title":"Artificial intelligence in drug discovery: Applications and techniques","volume":"23","author":"Deng","year":"2022","journal-title":"Brief. Bioinform."},{"key":"10.1016\/j.jpha.2024.101161_bib39","doi-asserted-by":"crossref","DOI":"10.1016\/j.drudis.2023.103516","article-title":"New avenues in artificial-intelligence-assisted drug discovery","volume":"28","author":"Cerchia","year":"2023","journal-title":"Drug Discov. Today"},{"key":"10.1016\/j.jpha.2024.101161_bib40","doi-asserted-by":"crossref","first-page":"353","DOI":"10.1038\/s41573-019-0050-3","article-title":"Rethinking drug design in the artificial intelligence era","volume":"19","author":"Schneider","year":"2020","journal-title":"Nat. Rev. Drug Discov."},{"key":"10.1016\/j.jpha.2024.101161_bib41","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1007\/s10822-022-00442-9","article-title":"Evolution of support vector machine and regression modeling in chemoinformatics and drug discovery","volume":"36","author":"Rodr\u00edguez-P\u00e9rez","year":"2022","journal-title":"J. Comput. Aided Mol. Des."},{"key":"10.1016\/j.jpha.2024.101161_bib42","doi-asserted-by":"crossref","first-page":"1553","DOI":"10.1021\/acsinfecdis.2c00189","article-title":"Random forest model predictions afford dual-stage antimalarial agents","volume":"8","author":"Mughal","year":"2022","journal-title":"ACS Infect. Dis."},{"key":"10.1016\/j.jpha.2024.101161_bib43","doi-asserted-by":"crossref","DOI":"10.1093\/bib\/bbac359","article-title":"Large-scale comparison of machine learning algorithms for target prediction of natural products","volume":"23","author":"Liang","year":"2022","journal-title":"Brief. Bioinform."},{"key":"10.1016\/j.jpha.2024.101161_bib44","doi-asserted-by":"crossref","first-page":"4538","DOI":"10.1016\/j.csbj.2021.08.011","article-title":"A review on machine learning approaches and trends in drug discovery","volume":"19","author":"Carracedo-Reboredo","year":"2021","journal-title":"Comput. Struct. Biotechnol. J."},{"key":"10.1016\/j.jpha.2024.101161_bib45","doi-asserted-by":"crossref","first-page":"1680","DOI":"10.1016\/j.drudis.2017.08.010","article-title":"From machine learning to deep learning: Progress in machine intelligence for rational drug discovery","volume":"22","author":"Zhang","year":"2017","journal-title":"Drug Discov. Today"},{"key":"10.1016\/j.jpha.2024.101161_bib46","doi-asserted-by":"crossref","DOI":"10.1002\/anie.202317901","article-title":"Using machine learning to predict the antibacterial activity of ruthenium complexes","volume":"63","author":"Orsi","year":"2024","journal-title":"Angew. Chem. Int. Ed. Engl."},{"key":"10.1016\/j.jpha.2024.101161_bib47","doi-asserted-by":"crossref","first-page":"797","DOI":"10.1038\/s41551-022-00991-2","article-title":"Identification of potent antimicrobial peptides via a machine-learning pipeline that mines the entire space of peptide sequences","volume":"7","author":"Huang","year":"2023","journal-title":"Nat. Biomed. Eng."},{"key":"10.1016\/j.jpha.2024.101161_bib48","doi-asserted-by":"crossref","DOI":"10.3389\/fphar.2024.1331062","article-title":"Generative artificial intelligence in drug discovery: Basic framework, recent advances, challenges, and opportunities","volume":"15","author":"Gangwal","year":"2024","journal-title":"Front. Pharmacol."},{"key":"10.1016\/j.jpha.2024.101161_bib49","doi-asserted-by":"crossref","first-page":"715","DOI":"10.1016\/j.fmre.2024.02.011","article-title":"A review of deep learning methods for ligand based drug virtual screening","volume":"4","author":"Wu","year":"2024","journal-title":"Fundam. Res."},{"key":"10.1016\/j.jpha.2024.101161_bib50","doi-asserted-by":"crossref","DOI":"10.1016\/j.drudis.2024.104024","article-title":"Geometric deep learning methods and applications in 3D structure-based drug design","volume":"29","author":"Bai","year":"2024","journal-title":"Drug Discov. Today"},{"key":"10.1016\/j.jpha.2024.101161_bib51","doi-asserted-by":"crossref","first-page":"1315","DOI":"10.1007\/s11030-021-10217-3","article-title":"Artificial intelligence to deep learning: Machine intelligence approach for drug discovery","volume":"25","author":"Gupta","year":"2021","journal-title":"Mol. Divers."},{"key":"10.1016\/j.jpha.2024.101161_bib52","doi-asserted-by":"crossref","first-page":"811","DOI":"10.1038\/s41551-023-01034-0","article-title":"Uncovering expression signatures of synergistic drug responses via ensembles of explainable machine-learning models","volume":"7","author":"Janizek","year":"2023","journal-title":"Nat. Biomed. Eng."},{"key":"10.1016\/j.jpha.2024.101161_bib53","article-title":"A machine learning approach to integrate big data for precision medicine in acute myeloid leukemia","volume":"9","author":"Lee","year":"2018","journal-title":"Nat. Commun."},{"key":"10.1016\/j.jpha.2024.101161_bib54","doi-asserted-by":"crossref","first-page":"613","DOI":"10.1038\/s41551-021-00689-x","article-title":"Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations","volume":"5","author":"Das","year":"2021","journal-title":"Nat. Biomed. Eng."},{"key":"10.1016\/j.jpha.2024.101161_bib55","article-title":"A guide to in silico drug design","volume":"15","author":"Chang","year":"2023","journal-title":"Pharmaceutics"},{"key":"10.1016\/j.jpha.2024.101161_bib56","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1021\/acs.jcim.5b00229","article-title":"Understanding the roles of the \u201ctwo QSARs\u201d","volume":"56","author":"Fujita","year":"2016","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.jpha.2024.101161_bib57","doi-asserted-by":"crossref","first-page":"140","DOI":"10.1007\/s40572-020-00270-9","article-title":"Fluoride in drinking water and skeletal fluorosis: A review of the global impact","volume":"7","author":"Srivastava","year":"2020","journal-title":"Curr. Environ. Health Rep."},{"key":"10.1016\/j.jpha.2024.101161_bib58","doi-asserted-by":"crossref","DOI":"10.3402\/jom.v8.31095","article-title":"Inhibition of Streptococcus mutans polysaccharide synthesis by molecules targeting glycosyltransferase activity","volume":"8","author":"Ren","year":"2016","journal-title":"J. Oral Microbiol."},{"key":"10.1016\/j.jpha.2024.101161_bib59","doi-asserted-by":"crossref","first-page":"126","DOI":"10.1128\/AAC.00919-15","article-title":"Molecule targeting glucosyltransferase inhibits Streptococcus mutans biofilm formation and virulence","volume":"60","author":"Ren","year":"2015","journal-title":"Antimicrob. Agents Chemother."},{"key":"10.1016\/j.jpha.2024.101161_bib60","doi-asserted-by":"crossref","DOI":"10.3390\/molecules27041455","article-title":"Virtual screening, synthesis and biological evaluation of Streptococcus mutans mediated biofilm inhibitors","volume":"27","author":"Atta","year":"2022","journal-title":"Molecules"},{"key":"10.1016\/j.jpha.2024.101161_bib61","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.cellimm.2018.08.008","article-title":"Glycan recognition at the saliva-oral microbiome interface","volume":"333","author":"Cross","year":"2018","journal-title":"Cell. Immunol."},{"key":"10.1016\/j.jpha.2024.101161_bib62","doi-asserted-by":"crossref","first-page":"1591","DOI":"10.1111\/j.1365-2958.2005.04495.x","article-title":"Differential binding specificities of oral streptococcal antigen I\/II family adhesins for human or bacterial ligands","volume":"55","author":"Jakubovics","year":"2005","journal-title":"Mol. Microbiol."},{"key":"10.1016\/j.jpha.2024.101161_bib63","doi-asserted-by":"crossref","first-page":"148","DOI":"10.9734\/jpri\/2021\/v33i50B33438","article-title":"In silico identification of potential inhibitor targeting Streptococcus mutans and Lactobacillus acidophilus for the treatment of dental caries","author":"Chittrarasu","year":"2021","journal-title":"J. Pharm. Res. Int."},{"key":"10.1016\/j.jpha.2024.101161_bib64","doi-asserted-by":"crossref","DOI":"10.3390\/ijms22010377","article-title":"In silico selection and in vitro evaluation of new molecules that inhibit the adhesion of Streptococcus mutants through antigen I\/II","volume":"22","author":"Rivera-Quiroga","year":"2020","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.jpha.2024.101161_bib65","doi-asserted-by":"crossref","first-page":"2597","DOI":"10.1111\/febs.15158","article-title":"Characterization of an intermolecular quaternary interaction between discrete segments of the Streptococcus mutans adhesin P1 by NMR spectroscopy","volume":"287","author":"Rivi\u00e8re","year":"2020","journal-title":"FEBS J."},{"key":"10.1016\/j.jpha.2024.101161_bib66","doi-asserted-by":"crossref","DOI":"10.1186\/s13568-021-01333-2","article-title":"Small molecule targeting amyloid fibrils inhibits Streptococcus mutans biofilm formation","volume":"11","author":"Chen","year":"2021","journal-title":"AMB Express"},{"key":"10.1016\/j.jpha.2024.101161_bib67","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1016\/j.abb.2019.06.003","article-title":"Structural studies of Staphylococcus aureus Sortase inhibiton via Conus venom peptides","volume":"671","author":"Younis","year":"2019","journal-title":"Arch. Biochem. Biophys."},{"key":"10.1016\/j.jpha.2024.101161_bib68","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1007\/s12275-019-8545-5","article-title":"A comprehensive in silico analysis of sortase superfamily","volume":"57","author":"Malik","year":"2019","journal-title":"J. Microbiol."},{"key":"10.1016\/j.jpha.2024.101161_bib69","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1038\/ijos.2016.58","article-title":"In silico identification of potential inhibitors targeting Streptococcus mutans sortase A","volume":"9","author":"Luo","year":"2017","journal-title":"Int. J. Oral Sci."},{"key":"10.1016\/j.jpha.2024.101161_bib70","doi-asserted-by":"crossref","DOI":"10.1016\/j.cmpb.2021.106454","article-title":"Investigation of the antimicrobial activities of various antimicrobial agents on Streptococcus Mutans Sortase A through computer-aided drug design (CADD) approaches","volume":"212","author":"Salmanli","year":"2021","journal-title":"Comput. Methods Programs Biomed."},{"key":"10.1016\/j.jpha.2024.101161_bib71","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1111\/j.1753-4887.1998.tb01670.x","article-title":"Polyphenols: Chemistry, dietary sources, metabolism, and nutritional significance","volume":"56","author":"Bravo","year":"1998","journal-title":"Nutr. Rev."},{"key":"10.1016\/j.jpha.2024.101161_bib72","doi-asserted-by":"crossref","first-page":"10483","DOI":"10.1039\/C5CC01816A","article-title":"Molecular basis of Streptococcus mutans sortase A inhibition by the flavonoid natural product trans-Chalcone","volume":"51","author":"Wallock-Richards","year":"2015","journal-title":"Chem. Commun. (Camb)"},{"key":"10.1016\/j.jpha.2024.101161_bib73","doi-asserted-by":"crossref","DOI":"10.1002\/cbdv.202301659","article-title":"Synthesis, antimicrobial activities, and molecular modeling studies of agents for the sortase A enzyme","volume":"21","author":"Tatar Yilmaz","year":"2024","journal-title":"Chem. Biodivers."},{"key":"10.1016\/j.jpha.2024.101161_bib74","doi-asserted-by":"crossref","first-page":"167","DOI":"10.21775\/cimb.032.167","article-title":"The VicRK two-component system regulates Streptococcus mutans virulence","volume":"32","author":"Lei","year":"2019","journal-title":"Curr. Issues Mol. Biol."},{"key":"10.1016\/j.jpha.2024.101161_bib75","doi-asserted-by":"crossref","first-page":"631","DOI":"10.1177\/0022034520979798","article-title":"Dissecting the role of VicK phosphatase in aggregation and biofilm formation of Streptococcus mutans","volume":"100","author":"Wang","year":"2021","journal-title":"J. Dent. Res."},{"key":"10.1016\/j.jpha.2024.101161_bib76","doi-asserted-by":"crossref","first-page":"12000","DOI":"10.1080\/07391102.2023.2166118","article-title":"Druggable sites identification in Streptococcus mutans VicRK system evaluated by catechols","volume":"41","author":"Henrique Santana Silveira","year":"2023","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.jpha.2024.101161_bib77","doi-asserted-by":"crossref","DOI":"10.1186\/s12906-023-03928-7","article-title":"Six Spain Thymus essential oils composition analysis and their in vitro and in silico study against Streptococcus mutans","volume":"23","author":"Park","year":"2023","journal-title":"BMC Complement. Med. Ther."},{"key":"10.1016\/j.jpha.2024.101161_bib78","article-title":"In silico identification of novel inhibitors targeting the homodimeric interface of superoxide dismutase from the dental pathogen Streptococcus mutans","volume":"11","author":"Cerchia","year":"2022","journal-title":"Antioxidants (Basel)"},{"key":"10.1016\/j.jpha.2024.101161_bib79","doi-asserted-by":"crossref","first-page":"611","DOI":"10.1080\/07391102.2023.2283155","article-title":"In silico analysis unravels the promising anticariogenic efficacy of fatty acids against dental caries causing Streptococcus mutans","volume":"43","author":"Sangavi","year":"2025","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.jpha.2024.101161_bib80","doi-asserted-by":"crossref","first-page":"1624","DOI":"10.1016\/j.drudis.2020.07.005","article-title":"Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling","volume":"25","author":"Zhao","year":"2020","journal-title":"Drug Discov. Today"},{"key":"10.1016\/j.jpha.2024.101161_bib81","doi-asserted-by":"crossref","DOI":"10.1186\/1758-2946-3-32","article-title":"PubChem3D: A new resource for scientists","volume":"3","author":"Bolton","year":"2011","journal-title":"J. Cheminform."},{"key":"10.1016\/j.jpha.2024.101161_bib82","doi-asserted-by":"crossref","first-page":"6065","DOI":"10.1021\/acs.jcim.0c00675","article-title":"ZINC20-a free ultralarge-scale chemical database for ligand discovery","volume":"60","author":"Irwin","year":"2020","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.jpha.2024.101161_bib83","doi-asserted-by":"crossref","first-page":"D1180","DOI":"10.1093\/nar\/gkad1004","article-title":"The ChEMBL database in 2023: A drug discovery platform spanning multiple bioactivity data types and time periods","volume":"52","author":"Zdrazil","year":"2024","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.jpha.2024.101161_bib84","doi-asserted-by":"crossref","first-page":"11452","DOI":"10.1021\/acs.jmedchem.4c01345","article-title":"Property-based drug design merits a Nobel prize","volume":"67","author":"Pennington","year":"2024","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.jpha.2024.101161_bib85","doi-asserted-by":"crossref","first-page":"174","DOI":"10.1016\/j.ijantimicag.2015.03.015","article-title":"New small-molecule inhibitors of dihydrofolate reductase inhibit Streptococcus mutans","volume":"46","author":"Zhang","year":"2015","journal-title":"Int. J. Antimicrob. Agents"},{"key":"10.1016\/j.jpha.2024.101161_bib86","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1111\/omi.12114","article-title":"Transcription factor Rex in regulation of pathophysiology in oral pathogens, Mol","volume":"31","author":"Bitoun","year":"2016","journal-title":"Oral Microbiol."},{"key":"10.1016\/j.jpha.2024.101161_bib87","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0121176","article-title":"Proteome analysis identifies the Dpr protein of Streptococcus mutans as an important factor in the presence of early streptococcal colonizers of tooth surfaces","volume":"10","author":"Yoshida","year":"2015","journal-title":"PLoS One"},{"key":"10.1016\/j.jpha.2024.101161_bib88","doi-asserted-by":"crossref","first-page":"194","DOI":"10.1159\/000506468","article-title":"Oral lactobacilli related to caries status of children with primary dentition","volume":"54","author":"Lapirattanakul","year":"2020","journal-title":"Caries Res."},{"key":"10.1016\/j.jpha.2024.101161_bib89","doi-asserted-by":"crossref","DOI":"10.1128\/spectrum.00782-22","article-title":"The arginine biosynthesis pathway of Candida albicans regulates its cross-Kingdom interaction with Actinomyces viscosus to promote root caries","volume":"10","author":"Xiong","year":"2022","journal-title":"Microbiol. Spectr."}],"container-title":["Journal of Pharmaceutical Analysis"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S2095177924002582?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S2095177924002582?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,7,16]],"date-time":"2025-07-16T00:14:27Z","timestamp":1752624867000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S2095177924002582"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,6]]},"references-count":89,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2025,6]]}},"alternative-id":["S2095177924002582"],"URL":"https:\/\/doi.org\/10.1016\/j.jpha.2024.101161","relation":{},"ISSN":["2095-1779"],"issn-type":[{"value":"2095-1779","type":"print"}],"subject":[],"published":{"date-parts":[[2025,6]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Advances and challenges in drug design against dental caries: Application of in silico approaches","name":"articletitle","label":"Article Title"},{"value":"Journal of Pharmaceutical Analysis","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jpha.2024.101161","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2024 The Author(s). Published by Elsevier B.V. on behalf of Xi\u2019an Jiaotong University.","name":"copyright","label":"Copyright"}],"article-number":"101161"}}