Integrated Virtual Screening for Anti-Caries Compounds from Neem: Dual-Target Inhibition of Biofilm Formation and...

Area of Science:

• Computational chemistry
• Pharmacology
• Natural products chemistry

Background:

• Dental caries result from polymicrobial biofilms.
• Effective interventions must target both local virulence and systemic factors.
• Neem (Azadirachta indica) is a source of bioactive compounds with therapeutic potential.

Purpose of the Study:

• To virtually screen neem-derived phytochemicals against dual targets relevant to dental caries.
• To identify compounds with potential anti-cariogenic activity and suitable pharmacokinetic properties.
• To prioritize natural products for experimental validation.

Main Methods:

• A library of 124 neem phytochemicals was screened using molecular docking simulations.
• Targets included *Streptococcus mutans* glucansucrase (3AIC) and *Staphylococcus aureus* DNA gyrase B (3U2D).
• AutoDock Vina was employed with standardized parameters; ADMET properties were assessed for top candidates.

Main Results:

• Docking scores reached -10.7 kcal·mol^-1 (3AIC) and -8.9 kcal·mol^-1 (3U2D).
• Redocking confirmed pose stability with low RMSD values (1.52 Å for 3AIC, 0.96 Å for 3U2D).
• Top compounds exhibited favorable ADMET profiles, including median logP values of 4.93 and 4.52, and QED values of 0.41 and 0.76.

Conclusions:

• In silico screening identified promising neem constituents for dual-target intervention against dental caries.
• Selected compounds possess physicochemical characteristics suitable for systemic drug disposition.
• These findings provide a strong rationale for experimental validation of neem-derived anti-cariogenic agents.