Data-driven dentistry: Computational revelations redefining pulp capping

Area of Science:

• Biochemistry
• Computational Biology
• Dental Research

Background:

• Pulpal and periradicular diseases involve immune responses to microbiota, leading to inflammation.
• Limited blood supply in dental pulp hinders natural healing.
• Matrix metalloproteinase-9 (MMP-9) is a key pro-inflammatory mediator significantly correlated with pulpitis.

Purpose of the Study:

• To computationally compare the anti-inflammatory effects of various flavonoids on MMP-9.
• To identify potent MMP-9 inhibitors for potential use in pulp capping agents.

Main Methods:

• In-silico molecular docking and dynamics simulations were performed on the human MMP-9 catalytic domain.
• Flavonoids were sourced from the PubChem database and prepared for docking.
• Binding free energies were calculated using MM-PBSA, with Chlorhexidine as a control.

Main Results:

• Hesperidin exhibited high binding affinity to MMP-9, forming multiple hydrogen bonds.
• Molecular dynamics simulations over 100 ns confirmed the stability of the MMP-9-Hesperidin complex.
• MM-PBSA calculations indicated favorable binding free energies for Hesperidin.

Conclusions:

• MMP-9 is critical in pulpitis prognosis.
• Hesperidin is a potent MMP-9 inhibitor with potential for pulp capping agents.
• Further in vivo studies are warranted to validate Hesperidin's efficacy.