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<p><i>Bauhinia variegata</i> is widely used to treat intestinal diseases, to restore the body, nourish health, and treat scrofula, skin diseases, and ulcers. It is also used to treat diarrhea, dysentery, abdominal pain, blood disorders, anorexia, indigestion, acute gastroenteritis, cough, and difficulty urinating. However, the chemical composition and biological properties of the <i>B. variegata</i> essential oil collected in Dak Lak, Vietnam, have not been investigated. In this study, gas chromatography-mass spectrometry (GC-MS) was used to identify the chemical composition of <i>B. variegata</i> essential oil. The 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay, agar disc diffusion, and spectrophotometric methods were used to evaluate the antioxidant, antibacterial, and anti-α-glucosidase activities of the essential oil, respectively. The binding energy between the major constituents of essential oil and <i>Escherichia coli</i> deoxyribonucleic acid gyrase subunit B (DNA GyrB) and <i>Saccharomyces cerevisiae</i> α-glucosidase was studied using molecular docking. The essential oil content accounts for 0.72% of fresh weight (w/w), and 26 constituents were identified, the major ones being alanine (12.88%), eremophilene (3.26%), <i>γ</i>-cadinene (8.56%), <i>epi</i>cubenol (4.43%), т-cadinol (7.94%), δ-cadinol (3.37%), т-muurolol (33.29%), and oplopanone (3.12%). The essential oil exhibited strong antioxidant and antibacterial activities, with an IC<sub>50</sub> value of 2.27&#xa0;mg/mL and 84.90% (at a concentration of 2&#xa0;mg/mL), respectively. The essential oil showed weak anti-α-glucosidase activity with an IC<sub>50</sub> value of 5.77&#xa0;mg/mL. In silico molecular docking studies revealed significant interactions between the major oil constituents and the active sites of the <i>E. coli</i> DNA GyrB (PDB ID: 6F86) and <i>S. cerevisiae</i> α-glucosidase (PDB ID 3AJ7) enzymes, with binding energies ranging from − 5.922 to − 4.131&#xa0;kcal/mol and from − 7.163 to − 4.457&#xa0;kcal/mol, respectively. Among the components, γ-cadinene demonstrated the strongest binding affinity. These findings underscore the potential of <i>B. variegata</i> essential oil as a natural source for pharmaceutical applications.</p>

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Bauhinia variegata Essential Oil: Chemical Composition, Biological Activities, and In Vitro and In Silico Studies

  • 期刊论文

  • 发表日期：

    2025年8月13日

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  • Truong N. Ngu,
  • Dam T. B. Hanh,
  • Phan H. T. Bao,
  • Nguyen T. K. An,
  • Xuan L. Ngo,
  • Dang D. Thanh,
  • Thuy M. P. Lam,
  • Viet A. T. Nguyen,
  • Phi H. Nguyen,
  • Le M. Hoang,
  • Dao C. To

摘要

Bauhinia variegata is widely used to treat intestinal diseases, to restore the body, nourish health, and treat scrofula, skin diseases, and ulcers. It is also used to treat diarrhea, dysentery, abdominal pain, blood disorders, anorexia, indigestion, acute gastroenteritis, cough, and difficulty urinating. However, the chemical composition and biological properties of the B. variegata essential oil collected in Dak Lak, Vietnam, have not been investigated. In this study, gas chromatography-mass spectrometry (GC-MS) was used to identify the chemical composition of B. variegata essential oil. The 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay, agar disc diffusion, and spectrophotometric methods were used to evaluate the antioxidant, antibacterial, and anti-α-glucosidase activities of the essential oil, respectively. The binding energy between the major constituents of essential oil and Escherichia coli deoxyribonucleic acid gyrase subunit B (DNA GyrB) and Saccharomyces cerevisiae α-glucosidase was studied using molecular docking. The essential oil content accounts for 0.72% of fresh weight (w/w), and 26 constituents were identified, the major ones being alanine (12.88%), eremophilene (3.26%), γ-cadinene (8.56%), epicubenol (4.43%), т-cadinol (7.94%), δ-cadinol (3.37%), т-muurolol (33.29%), and oplopanone (3.12%). The essential oil exhibited strong antioxidant and antibacterial activities, with an IC50 value of 2.27 mg/mL and 84.90% (at a concentration of 2 mg/mL), respectively. The essential oil showed weak anti-α-glucosidase activity with an IC50 value of 5.77 mg/mL. In silico molecular docking studies revealed significant interactions between the major oil constituents and the active sites of the E. coli DNA GyrB (PDB ID: 6F86) and S. cerevisiae α-glucosidase (PDB ID 3AJ7) enzymes, with binding energies ranging from − 5.922 to − 4.131 kcal/mol and from − 7.163 to − 4.457 kcal/mol, respectively. Among the components, γ-cadinene demonstrated the strongest binding affinity. These findings underscore the potential of B. variegata essential oil as a natural source for pharmaceutical applications.