{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T17:21:09Z","timestamp":1787764869594,"version":"build-2784847793"},"reference-count":0,"publisher":"Ovid Technologies (Wolters Kluwer Health)","content-domain":{"domain":["lww.com","ovid.com"],"crossmark-restriction":true},"short-container-title":[],"abstract":"Abstract<\/jats:title>\n \n Background:<\/jats:title>\n \n Dental caries is caused by plaque formation resulting from biofilm accumulation on tooth surfaces. The bacterium\n Streptococcus mutans<\/jats:italic>\n plays a crucial role in biofilm formation.\n Allium sativum<\/jats:italic>\n (garlic), known for its broad-spectrum antimicrobial properties, contains bioactive compounds such as allicin that may serve as effective antibacterial agents.\n <\/jats:p>\n <\/jats:sec>\n \n Objective:<\/jats:title>\n \n This study aimed to analyze the biomolecular interaction between allicin and a key virulence-associated protein of\n S. mutans<\/jats:italic>\n .\n <\/jats:p>\n <\/jats:sec>\n \n Materials and Methods:<\/jats:title>\n \n For computational analysis, molecular docking was performed using AutoDock software to evaluate the binding affinity of allicin with a virulence factor of\n S. mutans<\/jats:italic>\n . Based on binding free energy (\u0394G) values, screening results were analyzed using the PyMOL virtual screening tool.\n <\/jats:p>\n <\/jats:sec>\n \n Results:<\/jats:title>\n Molecular interaction analysis using LigPlot+ and PyMOL revealed that allicin exhibited an overall docking score of \u0394G (\u22124.03 kcal\/mol) and an inhibition constant (Ki) of 5.80 \u03bcM, indicating strong binding affinity for the target protein\u2019s active site (Glucan-bd_C\/Surface_Ag-I\/II_V). This compound formed two hydrogen bond interactions and engaged two catalytic residues of the enzyme, Asn814 and Lys811.<\/jats:p>\n <\/jats:sec>\n \n Conclusion:<\/jats:title>\n \n The\n in silico<\/jats:italic>\n docking results support the therapeutic potential of allicin as a natural antimicrobial agent targeting bacterial virulence and highlight garlic as a candidate for developing novel strategies in managing oral infections.\n <\/jats:p>\n <\/jats:sec>","DOI":"10.4103\/aam.aam_548_25","type":"journal-article","created":{"date-parts":[[2025,12,8]],"date-time":"2025-12-08T11:00:10Z","timestamp":1765191610000},"update-policy":"https:\/\/doi.org\/10.1097\/lww.0000000000001000","source":"Crossref","is-referenced-by-count":0,"title":["In silico Docking Study of Allicin Targeting Streptococcus mutans for the Treatment of Dental Caries"],"prefix":"10.4103","author":[{"given":"S. K. Indu","family":"Bharkavi","sequence":"first","affiliation":[{"name":"Department of Oral Pathology and Microbiology, Sathyabama Institute of Science and Technology, Sathyabama Dental College and Hospital, Chennai, Tamil Nadu, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Khadijah","family":"Mohideen","sequence":"additional","affiliation":[{"name":"Department of Oral and Maxillofacial Surgery and Diagnostic Sciences, Faculty of Dentistry, Najran University, Najran, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sulaiman S","family":"Alqahtani","sequence":"additional","affiliation":[{"name":"Department of Oral and Maxillofacial Surgery and Diagnostic Sciences, Faculty of Dentistry, Najran University, Najran, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Preethi","family":"Murali","sequence":"additional","affiliation":[{"name":"Department of Oral and Maxillofacial Pathology and Oral Microbiology, Meenakshi Academy of Higher Education and Research, Meenakshi Ammal Dental College and Hospital, Chennai, Tamil Nadu, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mutaz","family":"Ali-Hassan","sequence":"additional","affiliation":[{"name":"Department of Oral and Maxillofacial Surgery and Diagnostic Sciences, Faculty of Dentistry, Najran University, Najran, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Revant","family":"Chole","sequence":"additional","affiliation":[{"name":"Department of Oral and Maxillofacial Surgery and Diagnostic Sciences, Faculty of Dentistry, Najran University, Najran, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"276","published-online":{"date-parts":[[2025,12,9]]},"container-title":["Annals of African Medicine"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.ovid.com\/10.4103\/aam.aam_548_25","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T16:48:59Z","timestamp":1787762939000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.ovid.com\/10.4103\/aam.aam_548_25"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,12,9]]},"references-count":0,"URL":"https:\/\/doi.org\/10.4103\/aam.aam_548_25","relation":{},"ISSN":["1596-3519","0975-5764"],"issn-type":[{"value":"1596-3519","type":"print"},{"value":"0975-5764","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,12,9]]},"assertion":[{"value":"2025-09-19","name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-10-27","name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}}]}}