Related Experiment Video
Updated: Jan 16, 2026
Systematic Approach to Identify Novel Antimicrobial and Antibiofilm Molecules from Plants' Extracts and Fractions to Prevent Dental Caries
Published on: March 31, 2021
Integrated Virtual Screening for Anti-Caries Compounds from Neem: Dual-Target Inhibition of Biofilm Formation and
Oluwaseun E Agboola1,2, Oluwatimileyin Agboola3, Zainab A Ayinla4
1Institute for Drug Research and Development, Bogoro Research Centre, Afe Babalola University, P.M.B 5454, Ado-Ekiti 360001, Nigeria.
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.
