In Vitro Anti-infective Efficacy of Green Coffee Bean Extract against Multidrug-resistant Bacteria and in Silico Analysis for Drug-like Properties of Bioactive Compounds.

内容摘要

Antimicrobial resistance (AMR) poses a significant global health threat, further intensified by multidrug-resistant (MDR) bacteria, necessitating the development of alternative therapies, including the utilization of natural products. This study evaluates the anti-infective potential of green coffee bean extract and the drug-likeness of its bioactive compounds, using a combination of experimental and computational approaches to offer novel multi-target therapeutic potential against MDR pathogens. Methanolic extracts of green and roasted beans of Coffea arabica and Coffea canephora were tested against nine bacteria using the agar-well diffusion method. The highest growth inhibition (22 mm) was observed with green C. arabica. The minimum inhibitory concentration (MIC) of the active extract was lowest against Escherichia coli ATCC 25,922 (62.5 µg/mL), followed by 125 µg/mL against Staphylococcus aureus MTCC 737 and other isolates, whereas higher MICs were observed for Klebsiella pneumoniae ATCC BAA-1705 and Pseudomonas aeruginosa (PAO1), 250 µg/mL and 500 µg/mL, respectively. Biofilm inhibition by the crystal violet assay showed the highest inhibition against E. coli (56.6%), followed by S. aureus (42.3%) and S. marcescens (41.1%), and other strains, whereas a relatively low level of inhibition was recorded against K. pneumoniae and P. aeruginosa (PAO1) at their respective MIC/2 concentrations. Phytochemical analysis revealed the presence of alkaloids, flavonoids, phenols, and tannins, corroborated by FTIR, while GC-MS identified quinic acid and caffeine as the major constituents. ADMET profiling supported the pharmacological potential of key compounds, with minor toxicity concerns. Molecular docking and molecular dynamics simulations of bioactive compounds (ligand) revealed strong interactions with virulent proteins. The cumulative in vitro and in silico findings highlight green coffee bean extract as a promising natural candidate for treating MDR- biofilm-associated infections.