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Hedyotis diffusa Aerial Parts: Essential Oil Composition, Biological Activity, and In Silico Approach.

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Essential oils from Hedyotis diffusa aerial parts show significant cytotoxicity and antimicrobial properties. Molecular docking and ADMET profiling suggest potential medicinal applications for this traditional herb.

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Area of Science:

  • Phytochemistry
  • Pharmacology
  • Medicinal Chemistry

Background:

  • Hedyotis diffusa is a traditional Asian medicinal herb with largely unstudied essential oils.
  • Understanding the chemical composition and bioactivity of H. diffusa essential oils can validate its traditional uses.

Purpose of the Study:

  • To analyze the chemical constituents of H. diffusa essential oils from aerial parts.
  • To evaluate the cytotoxic, antimicrobial, nitric oxide inhibitory, antioxidant, and antidiabetic activities of these essential oils.
  • To investigate the molecular interactions and pharmacokinetic properties of key compounds.

Main Methods:

  • Gas chromatography-flame ionization detection/mass spectrometry (GC-FID/MS) for chemical analysis.
  • In vitro assays for cytotoxicity, antimicrobial, nitric oxide inhibition, antioxidant, and antidiabetic activities.
  • Molecular docking against HER2 and BCL2 proteins, followed by ADMET profiling.

Main Results:

  • Major compounds identified include hexadecanoic acid, pentadecanal, and (5E,9Z)-farnesyl acetone.
  • Stem bark essential oil exhibited potent cytotoxicity (IC50: 10.86-14.92 µg/mL) and antimicrobial activity (MIC: 32 µg/mL).
  • Both oils inhibited nitric oxide production (IC50: 36.81-40.58 µg/mL) and showed moderate antioxidant and antidiabetic effects. Cyclohexyl anthranilate and (5E,9Z)-farnesyl acetone showed good binding affinity to HER2 and BCL2, respectively, with favorable ADMET profiles.

Conclusions:

  • Hedyotis diffusa essential oils possess significant cytotoxic, antimicrobial, and anti-inflammatory potential.
  • Key compounds demonstrate promising interactions with therapeutic targets (HER2, BCL2) and favorable pharmacokinetic predictions.
  • These findings support the traditional medicinal use of H. diffusa and suggest its potential for further drug development.