Computational approaches to the in vitro antimicrobial potential of Streptomyces paradoxus E4-10 extract against multidrug-resistant bacteria and phytopathogenic fungi
摘要
Antibiotic resistance poses a major threat to global health. This study focuses on Streptomyces, a genus of Actinobacteria known for antibiotic production. We aimed to investigate the antimicrobial activity and metabolic profile of Streptomyces sp. strains isolated from the unexplored regions of Khouribga province, Morocco, to discover new potential treatments. Forty isolates of Actinobacteria were subjected to a preliminary antimicrobial screening, using double-layer and cross-dragging methods against a variety of microorganisms. The most active isolates were characterized by various techniques, followed by fermentation and extraction with organic solvents. The antimicrobial activity of the extracts obtained was then assessed by disk diffusion against multidrug-resistant (MDR) bacteria and phytopathogenic fungi. The isolate E4-10 showed promising antimicrobial activity against MDR strains such as E. coli 23I2341, Enterococcus 23I2357, S. aureus 23K1625, and S. saprophyticus 23I2352, as well as phytopathogenic fungi like Aspergillus niger, Penicillium sp., and C. albicans ATCC 60193. GC–MS analysis revealed 18 bioactive compounds, including 2 major components: S-Methyl methanethiosulfonate (15.41%), and 5-oxopyrrolidine-3-carboxylic acid (21.44%). Furthermore, a computational study was investigated (Density Functional Theory (DFT), ADMET, and molecular docking) to analyze the 2 compounds, the results show that the chosen compounds possess promising structural and reactive properties, effectively interacting with proteins in S. aureus, E. coli, and Fusarium sp. Their binding to specific proteins affects membrane fluidity and permeability, while their compliance with pharmacokinetic criteria underscores their therapeutic potential as candidates for further research in treating bacterial and fungal infection.