What type of study is this?

This is a Quantitative Study study.

September 16, 2025Open Access

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

Key Points

The study reveals promising anti-caries compounds from neem, with significant docking scores against two bacterial targets.
Docking results show favorable scores, with -10.7 kcal·mol−1 for glucansucrase and -8.9 kcal·mol−1 for DNA gyrase B.
Using in silico methods, a range of neem-derived phytochemicals were screened, highlighting their potential effectiveness.
The findings support further experimental testing to validate the effectiveness of neem compounds in treating dental caries.

Abstract

Background: Dental caries arise from polymicrobial biofilms and require interventions that address both local virulence and systemic burden. Methods: A curated set of 124 neem-derived phytochemicals was screened against Streptococcus mutans glucansucrase (3AIC) and Staphylococcus aureus DNA gyrase B (3U2D) using harmonized AutoDock Vina parameters. Ligand standardization and receptor preparation followed conventional protocols. Results: The most favorable docking scores reached −10.7 kcal·mol−1 for 3AIC and −8.9 kcal·mol−1 for 3U2D. Redocking produced pose RMSD values of 1.52 Å (3AIC) and 0.96 Å (3U2D). Per-receptor ADMET profiles for the six top-ranked compounds indicated median logP values of 4.93 (3AIC) and 4.52 (3U2D), median TPSA values of 80.3 and 62.9 Å2, median rotatable bonds of 2.5 and 1.0, and median QED values of 0.41 and 0.76, respectively. Conclusions: An integrated, dual-target screen prioritized neem constituents with plausible local anti-cariogenic activity and physicochemical features compatible with systemic disposition. These in silico findings motivate targeted experimental validation.

Read Full Paperexternally

Ask AI

Helpful

Bookmark

View Full Paper