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International Journal of Zoology and Applied Biosciences Research Article
Docking based insights into luteolin and polyphenols targeting sortase a in Staphylococcus aureus associated with dental caries
Sheik Mohamed Ur Rehman S, Swaathi Ravindran, Magesh Karuppur Thiagarajan, Sathya Kumar Mayilvakanam, Aravindhan Ravi, Sivachandran Annamalai, Ramya Mahalingham
Year : 2026 | Volume: 11 | Issue: 2 | Pages: 33-40
Received on: 22/12/2025
Revised on: 12/01/2026
Accepted on: 13/02/2026
Published on: 01/03/2026
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Sheik Mohamed Ur Rehman S, Swaathi Ravindran, Magesh Karuppur Thiagarajan, Sathya Kumar Mayilvakanam, Aravindhan Ravi, Sivachandran Annamalai, Ramya Mahalingham( 2026).
Docking based insights into luteolin and polyphenols targeting sortase a in Staphylococcus aureus associated with dental caries
. International Journal of Zoology and Applied Biosciences, 11( 2), 33-40.
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Abstract
Dental caries is a biofilm-mediated disease and recent evidence has highlighted Staphylococcus aureus as a contributing pathogen. Sortase A (SrtA), a membrane bound transpeptidase responsible for anchoring surface proteins to the bacterial cell wall, plays a key role in virulence. SrtA is a desirable target for antivirulence as it supports colonisation. To evaluate the efficacy of luteolin, a dietary flavonoid, in inhibiting the function of Staphylococcus aureus SrtA through molecular docking, and to compare its effectiveness with that of curcumin, epigallocatechin gallate (EGCG), and quercetin. Docking simulations were conducted using the SrtA crystal structure (PDB ID: 1T2W). An analysis was conducted to compare and contrast the binding affinity and interaction patterns of luteolin from our study to the docking data that had previously been documented in literature for curcumin, EGCG, and quercetin. Luteolin bound to the catalytic site of SrtA with an energy of –8.29 kcal/mol, forming stable hydrogen bonds and hydrophobic interactions. Its affinity was stronger than curcumin, comparable to quercetin, and slightly lower than EGCG. While EGCG’s hydroxyl-rich structure enhanced binding, luteolin displayed a balanced interaction profile and superior pharmacokinetic traits, including oral bioavailability and metabolic stability. Luteolin demonstrates strong binding affinity to SrtA and possesses favourable pharmacological properties, positioning it as a promising candidate for a natural antivirulence agent. Future biochemical and in vivo investigations could explore strategies and confirm its role in targeting biofilms associated dental caries.
Keywords
Dental caries, Flavonoids, Sortase A, Staphylococcus aureus, Luteolin, Natural products.
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© The Author(s) 2025. This article is published by International Journal of Zoology and Applied Biosciences under the terms of the Creative Commons Attribution 4.0 International License (creativecommons.org), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
