Integrated bioactivity assessment of the cyanobacterium plectonema terebrans extract: an in vitro and in silico study.

This study investigated the antimicrobial potential of the cyanobacterium Plectonema terebrans using integrated in vitro and in silico methods. Chemical profiling via FTIR, LC-MS, and GC-MS analyses suggested the presence of various classes of metabolites, including alkaloids, phenolics, and esters. The butanol extract exhibited significant antibacterial activity against Streptococcus pyogenes with 23 mm ZOI, while the ethyl acetate extract demonstrated potent antifungal efficacy against Trichophyton rubrum with MIC 0.19 mg/mL. Computational analysis detected metabolite Ethyl [5-hydroxy-1-(6-methoxy-4-methyl-3-quinolinyl)-3-methyl-1H-pyrazol-4-yl] acetate as a promising candidate, showing a binding energy of - 7.597 kcal/mol against the 1AJ0 target. Furthermore, 100 ns molecular dynamics simulations confirmed the stability of this complex, highlighting P. terebrans as a promising source for novel drug development.