Biomedicines, Vol. 13, Pages 2202: Integrated Virtual Screening for Anti-Caries Compounds from Neem: Dual-Target Inhibition of Biofilm Formation and Bacterial DNA Replication

Biomedicines doi: 10.3390/biomedicines13092202

Authors:
Oluwaseun E. Agboola
Oluwatimileyin Agboola
Zainab A. Ayinla
Samuel S. Agboola
Oluranti E. Olaiya
Oluwatoyin M. Oyinloye
Omotola M. Fajana
Olajumoke Tolulope Idowu
Olaposi I. Omotuyi
Olutosin S. Ilesanmi
Babatunji E. Oyinloye

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.

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