Chrysin and Luteolin from Moroccan Propolis to Prevent Aggressive Periodontitis Caused by Aggregatibacter actinomycetemcomitans Leukotoxin: A Computer-Aided Drug Design Approach.

ABSTRACT: Background: Aggregatibacter actinomycetemcomitans is a Gram-negative, facultative anaerobic, immobile oral bacterium responsible for the secretion of virulence factors, namely leukotoxin (LtxA), a large exotoxin of the RTX family that enables the bacterium to evade the immune system by destroying leukocytes, resulting in aggressive periodontitis (AP) leading to tooth loss. Methods: This study aimed to screen 106 molecules derived from Moroccan propolis in order to identify potential inhibitors of the active sites of LtxA based on molecular docking, ADMET property evaluation, and molecular dynamics (MD) simulation. Results: Epigallocatechin gallate (EGCg), used as a reference compound, showed binding energies of -6.9 kcal/mol, -6.1 kcal/mol, -6.5 kcal/mol, and -5

SUBMITTER: EL Meskini D 

PROVIDER: S-EPMC12844875 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature