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<p><i>Tabebuia aurea</i> (Silva Manso) Benth. &amp; Hook. f. ex S. Moore, a medicinal plant, is well known for its therapeutic properties in different traditional medicines. The study aimed to scientifically validate the therapeutic potential of the plant by analyzing its chemical composition, evaluating its pharmacological activities, and performing in silico docking of the identified compounds. Phytochemical analysis showed that the bark extract contained higher levels of phenolics, flavonoids, and tannins, while the leaf extract had a higher alkaloid content. HPLC analysis quantified 10 phenolic and flavonoid compounds in both leaf and bark extracts, whereas GC–MS identified 83 phytochemicals belonging to 25 chemical groups, indicating the plant’s rich and diverse phytochemical profile. In antioxidant and anti-inflammatory studies, the bark exhibited higher phenolic content and significantly lower IC<sub>50</sub> values than the leaf, demonstrating a positive correlation between phenolic content and biological activity. In silico analysis, 12 out of the 83 identified compounds were excluded based on ADMET screening using Lipinski’s rule of five. After ADMET filtration, molecular docking of the remaining 71 revealed two compounds named 4-methyl-cis-5-phenyl-2-(4-cyanophenyl)-1,3-oxazolidine and andrographolide showed the strongest binding affinity with target proteins. In vitro toxicity and acute toxicity studies demonstrated non-toxic nature of both plant parts. We believe this study will pave the way for further progress in developing herbal remedies for various ailments using the <i>T. aurea</i> plant.</p>

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Comprehensive phytochemical profiling, selective biological activities, molecular docking and toxicity studies of Tabebuia aurea: an insight into potential for natural products development

  • 期刊论文

  • 发表日期：

    2026年6月30日

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  • Zinnia Sultana,
  • Anindya Sundar Ray,
  • Samik Hazra,
  • Swetarka Das,
  • Arunava Das Gupta,
  • Chowdhury Habibur Rahaman

摘要

Tabebuia aurea (Silva Manso) Benth. & Hook. f. ex S. Moore, a medicinal plant, is well known for its therapeutic properties in different traditional medicines. The study aimed to scientifically validate the therapeutic potential of the plant by analyzing its chemical composition, evaluating its pharmacological activities, and performing in silico docking of the identified compounds. Phytochemical analysis showed that the bark extract contained higher levels of phenolics, flavonoids, and tannins, while the leaf extract had a higher alkaloid content. HPLC analysis quantified 10 phenolic and flavonoid compounds in both leaf and bark extracts, whereas GC–MS identified 83 phytochemicals belonging to 25 chemical groups, indicating the plant’s rich and diverse phytochemical profile. In antioxidant and anti-inflammatory studies, the bark exhibited higher phenolic content and significantly lower IC50 values than the leaf, demonstrating a positive correlation between phenolic content and biological activity. In silico analysis, 12 out of the 83 identified compounds were excluded based on ADMET screening using Lipinski’s rule of five. After ADMET filtration, molecular docking of the remaining 71 revealed two compounds named 4-methyl-cis-5-phenyl-2-(4-cyanophenyl)-1,3-oxazolidine and andrographolide showed the strongest binding affinity with target proteins. In vitro toxicity and acute toxicity studies demonstrated non-toxic nature of both plant parts. We believe this study will pave the way for further progress in developing herbal remedies for various ailments using the T. aurea plant.