“Therapeutic potential of Acalypha indica L. leaf fractions against foodborne pathogens: an in vitro and in silico study”

Abstract

Abstract This study investigates the inhibition effects of Acalypha indica L. leaf extract obtained using various solvents, viz. petroleum ether, chloroform and ethanol. Among the extracts, the ethanolic extract showed the strongest antioxidant activity, with 84.36% scavenging potential in 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 69% in the Ferric ion Reducing Antioxidant Power (FRAP) assay. Similarly, in antimicrobial activity, the ethanolic extract showed the highest inhibition zone of 24.0 mm against S. aureus and 29.3 mm against E. coli. Response Surface Methodology (RSM) utilize a Box-Behnken design (BBD) analysed with optimize conditions for enhancing antioxidant activity. Gas Chromatography-Mass Spectrometry (GC-MS) identified eleven major phytocompounds, which were further evaluated through molecular docking and ADMET studies against S. aureus’s DNA gyrase B and E. coli’s Dihydrofolate reductase. Docking result shows highest binding affinity towards two compounds such as 2(5 H)-Furanone,3-chloro-5-((dimethylamino)methyl)-4,5-dimethyl- and N-(2,2-Dichloro-1-hydroxyethyl)-2,2-dimethylpropanamide with docking scores of -5.21 and − 8.38 kcal/mol for S. aureus and − 4.39 and − 8.75 kcal/mol for E. coli . These two hits were selected for molecular dynamic simulation studies to evaluate protein-ligand complex stability. Overall, the ethanolic extract exhibited strong antioxidant and antimicrobial properties, suggesting as potential candidate for application in food packaging.