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<p>This study examines the methanol extract (ME) of <i>Crotalaria willdenowiana</i> through preliminary phytochemical screening and GC–MS analysis to identify its phytochemical constituents. ADME prediction of these compounds was performed using SwissADME, and docking studies against various Breast Cancer (BC) receptors such as [Epidermal Growth Factor Receptor (EGFR), Human Epidermal Growth Factor Receptor 2 (HER2), Dihydrofolate Reductase (DHFR), and NUDIX hydrolase type 5 (NUDT5)] were conducted with Autodock 4.2.6. The extract's antioxidant activity was assessed using four methods (DPPH, TEAC, ORAC, and FRAP), and its anticancer effect on the MCF-7 cell line was examined. This study identified 11 promising phytochemicals from <i>C. willdenowiana</i> through GC–MS analysis. All compounds demonstrated favorable drug-like and pharmacokinetic properties, adhering to Lipinski’s Rule of Five. Molecular docking studies indicated strong binding affinities toward EGFR, HER2, DHFR, and NUDT5, notably for compounds, such as Acrylophenone, 3,3-diphenyl-semicarbazone, 2-(acetoxymethyl)-3-(methoxycarbonyl) biphenylene, and N-(2-acetylcyclopentylidene) cyclohexylamine. Additionally, in vitro assays showed that the methanolic extract (ME) of <i>C. willdenowiana</i> exhibited significant antioxidant (DPPH 158.61&#xa0;µgTE/g; ORAC 111.31&#xa0;μmolTE/g; FRAP 159.73&#xa0;µgTE/g; and TEAC 193.80&#xa0;μmolTE/g) and anticancer activities, with an IC₅₀ of 174.80&#xa0;μg/ml in the anticancer assay. These results support the potential of <i>C. willdenowiana</i> as a source for innovative herbal remedies and pharmaceutical agents to combat various diseases.</p>

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Comprehensive analysis of Crotalaria willdenowiana DC.: GC–MS profiling, antioxidant and anticancer activities, molecular docking studies, and in silico ADME profiling

  • 期刊论文

  • 发表日期：

    2025年7月5日

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  • Sathish Muthukrishnan,
  • Chamundeeswari Raman,
  • Grevasan Chandrasekaran,
  • Pavithra Soundhirapandi,
  • Ganapathy Chinnappan,
  • Raja Prakasam,
  • Manogar Palani,
  • Jeevan Pandiyan

摘要

This study examines the methanol extract (ME) of Crotalaria willdenowiana through preliminary phytochemical screening and GC–MS analysis to identify its phytochemical constituents. ADME prediction of these compounds was performed using SwissADME, and docking studies against various Breast Cancer (BC) receptors such as [Epidermal Growth Factor Receptor (EGFR), Human Epidermal Growth Factor Receptor 2 (HER2), Dihydrofolate Reductase (DHFR), and NUDIX hydrolase type 5 (NUDT5)] were conducted with Autodock 4.2.6. The extract's antioxidant activity was assessed using four methods (DPPH, TEAC, ORAC, and FRAP), and its anticancer effect on the MCF-7 cell line was examined. This study identified 11 promising phytochemicals from C. willdenowiana through GC–MS analysis. All compounds demonstrated favorable drug-like and pharmacokinetic properties, adhering to Lipinski’s Rule of Five. Molecular docking studies indicated strong binding affinities toward EGFR, HER2, DHFR, and NUDT5, notably for compounds, such as Acrylophenone, 3,3-diphenyl-semicarbazone, 2-(acetoxymethyl)-3-(methoxycarbonyl) biphenylene, and N-(2-acetylcyclopentylidene) cyclohexylamine. Additionally, in vitro assays showed that the methanolic extract (ME) of C. willdenowiana exhibited significant antioxidant (DPPH 158.61 µgTE/g; ORAC 111.31 μmolTE/g; FRAP 159.73 µgTE/g; and TEAC 193.80 μmolTE/g) and anticancer activities, with an IC₅₀ of 174.80 μg/ml in the anticancer assay. These results support the potential of C. willdenowiana as a source for innovative herbal remedies and pharmaceutical agents to combat various diseases.