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<p>In the current study, a synthetic vinegar solvent (10% acetic acid) was employed to extract bioactive contents of <i>Silybum marianum</i>, and further in-vitro and in-silico methods were validated to authenticate its pharmacological behavior. The GC–MS profiling of Vinegar extract of <i>Silybum marianum</i> (VESM) revealed a diverse array of bioactives, including polyphenols, alkaloids, fatty acids, and sugar derivatives. According to the results of the DPPH assay, VESM exhibited strong antioxidant potential (67.6 ± 0.76%) that was nearly equivalent to the synthetic antioxidant BHA (65.1 ± 0.71%). The antimicrobial activity of VESM demonstrated higher inhibitory activity against <i>Aspergillus fumigatus</i> (36 ± 0.41&#xa0;mm) and <i>Staphylococcus aureus</i> (27 ± 0.3&#xa0;mm) as compared to fluconazole (21 ± 0.79) and gentamicin (19 ± 0.81), respectively. Furthermore, α-amylase inhibition assays revealed significant antidiabetic activity (61.31 ± 1.81%), compared to acarbose. In-silico molecular docking studies highlighted strong binding interactions between major polyphenols—particularly Phenol, 2,2′-methylenebis[6-(1,1-dimethylethyl)-4-methyl]—and target enzymes involved in microbial infection and glucose metabolism. The findings of this study clearly validate the pharmacological potential of VESM and support its application as a multifunctional, sustainable nutraceutical or herbal remedy for mitigating oxidative stress, microbial infections, and diabetes.</p>

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Validation and pharmacological evaluation of bioactive constituents from Silybum marianum seeds (milk thistle) using in vitro and in silico approaches

  • 期刊论文

  • 发表日期：

    2026年2月17日

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  • Muhammad Tahir Akhtar,
  • Uzma Altaf,
  • Taleeha Roheen,
  • Tahira Almas,
  • Rahman Qadir,
  • Mubshara Saadia

摘要

In the current study, a synthetic vinegar solvent (10% acetic acid) was employed to extract bioactive contents of Silybum marianum, and further in-vitro and in-silico methods were validated to authenticate its pharmacological behavior. The GC–MS profiling of Vinegar extract of Silybum marianum (VESM) revealed a diverse array of bioactives, including polyphenols, alkaloids, fatty acids, and sugar derivatives. According to the results of the DPPH assay, VESM exhibited strong antioxidant potential (67.6 ± 0.76%) that was nearly equivalent to the synthetic antioxidant BHA (65.1 ± 0.71%). The antimicrobial activity of VESM demonstrated higher inhibitory activity against Aspergillus fumigatus (36 ± 0.41 mm) and Staphylococcus aureus (27 ± 0.3 mm) as compared to fluconazole (21 ± 0.79) and gentamicin (19 ± 0.81), respectively. Furthermore, α-amylase inhibition assays revealed significant antidiabetic activity (61.31 ± 1.81%), compared to acarbose. In-silico molecular docking studies highlighted strong binding interactions between major polyphenols—particularly Phenol, 2,2′-methylenebis[6-(1,1-dimethylethyl)-4-methyl]—and target enzymes involved in microbial infection and glucose metabolism. The findings of this study clearly validate the pharmacological potential of VESM and support its application as a multifunctional, sustainable nutraceutical or herbal remedy for mitigating oxidative stress, microbial infections, and diabetes.