Hedyotis diffusa Aerial Parts: Essential Oil Composition, Biological Activity, and In Silico Approach.
| Title: | Hedyotis diffusa Aerial Parts: Essential Oil Composition, Biological Activity, and In Silico Approach. |
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| Authors: | Trang VM; VNU University of Education, Vietnam National University, Hanoi, Vietnam.; Son NT; Institute of Chemistry, Vietnam Academy of Science and Technology (VAST), Hanoi, Vietnam.; Luyen ND; Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology, Hanoi, Vietnam.; Pham TV; Faculty of Chemistry, University of Education, Hue University, Hue, Vietnam.; Giang PM; Faculty of Chemistry, VNU University of Science, Vietnam National University, Hanoi, Vietnam.; Duong PA; Faculty of Chemistry, VNU University of Science, Vietnam National University, Hanoi, Vietnam.; Huong DTV; Faculty of Chemistry, VNU University of Science, Vietnam National University, Hanoi, Vietnam. |
| Source: | Chemistry & biodiversity [Chem Biodivers] 2025 Oct; Vol. 22 (10), pp. e00010. Date of Electronic Publication: 2025 May 28. |
| Publication Type: | Journal Article |
| Language: | English |
| Journal Info: | Publisher: Verlag Helvetica Chimica Acta Country of Publication: Switzerland NLM ID: 101197449 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1612-1880 (Electronic) Linking ISSN: 16121872 NLM ISO Abbreviation: Chem Biodivers Subsets: MEDLINE |
| Imprint Name(s): | Original Publication: Zürich, Switzerland : Hoboken, NJ : Verlag Helvetica Chimica Acta ; Distributed in the USA by Wiley, c2004- |
| MeSH Terms: | Oils, Volatile*/chemistry ; Oils, Volatile*/pharmacology ; Oils, Volatile*/isolation & purification ; Plant Components, Aerial*/chemistry ; Plant Components, Aerial*/metabolism ; Antioxidants*/pharmacology ; Antioxidants*/chemistry ; Antioxidants*/isolation & purification ; Hedyotis*/chemistry ; Hedyotis*/metabolism ; Antineoplastic Agents, Phytogenic*/pharmacology ; Antineoplastic Agents, Phytogenic*/chemistry ; Antineoplastic Agents, Phytogenic*/isolation & purification ; Hypoglycemic Agents*/pharmacology ; Hypoglycemic Agents*/chemistry ; Hypoglycemic Agents*/isolation & purification ; Anti-Bacterial Agents*/pharmacology ; Anti-Bacterial Agents*/chemistry ; Anti-Bacterial Agents*/isolation & purification; Nitric Oxide/antagonists & inhibitors ; Nitric Oxide/biosynthesis ; Bacillus subtilis/drug effects ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Humans ; Molecular Docking Simulation ; Microbial Sensitivity Tests ; Cell Line, Tumor ; Structure-Activity Relationship ; Drug Screening Assays, Antitumor ; Dose-Response Relationship, Drug |
| Abstract: | Hedyotis diffusa, a widely used medicinal herb in Asia, has underexplored essential oils. This study aimed to analyze the chemical composition and biological activities of essential oils from H. diffusa aerial parts. Essential oils from stem barks and leaves were examined via gas chromatography-flame ionization detection/mass spectrometry. Biological activities were assessed using cytotoxicity (MCF7, SK-LU-1, and HepG2), antimicrobial (Bacillus subtilis), nitric oxide (NO) inhibition, antioxidant, and antidiabetic assays. Molecular docking targeted human epidermal growth factor receptor 2 (HER2) and B-cell lymphoma 2 (BCL2) proteins, with Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profiling predicting pharmacokinetics. Major compounds of the essential oils included hexadecanoic acid (22.7%-24.5%), pentadecanal (15.4%-16.0%), and (5E,9Z)-farnesyl acetone (13.0%), alongside cyclohexyl anthranilate (6.2%) and cis-phytol (4.8%-5.5%). The stem bark essential oil showed strong cytotoxicity (inhibitory concentration of 50% [IC50]: 10.86-14.92 µg/mL) and antimicrobial activity (minimum inhibitory concentration: 32 µg/mL against B. subtilis), while both essential oils inhibited NO production (IC50: 36.81-40.58 µg/mL) with moderate antioxidative and antidiabetic effects. Docking revealed the affinities of cyclohexyl anthranilate for HER2 (ΔG: -8.423 kcal/mol) and (5E,9Z)-farnesyl acetone for BCL2 (ΔG: -5.81 kcal/mol), with favorable ADMET profiles. Essential oils from Vietnamese H. diffusa aerial parts exhibit promising bioactivity and pharmacokinetics, supporting traditional use and warranting further medicinal research.; (© 2025 Wiley‐VHCA AG, Zurich, Switzerland.) |
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| Contributed Indexing: | Keywords: Hedyotis diffusa; biological activity; computation; essential oil |
| Substance Nomenclature: | 0 (Oils, Volatile); 0 (Antioxidants); 31C4KY9ESH (Nitric Oxide); 0 (Antineoplastic Agents, Phytogenic); 0 (Hypoglycemic Agents); 0 (Anti-Bacterial Agents) |
| Entry Date(s): | Date Created: 20250528 Date Completed: 20251017 Latest Revision: 20251117 |
| Update Code: | 20260130 |
| DOI: | 10.1002/cbdv.202500010 |
| PMID: | 40434953 |
| Database: | MEDLINE |
Journal Article