Potential of monoterpenoids from
9 affiliations
- 1Department of Chemistry, University of Sciences, Hue University, Hue, 49100, Viet Nam
- 2Department of Natural Sciences & Technology, Tay Nguyen University, Buon Ma Thuot, 63000, Viet Nam
- 3Faculty of Basic Sciences, University of Medicine and Pharmacy, Hue University, Hue, 49100, Viet Nam
- 4Faculty of Traditional Medicine, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 70000, Viet Nam
- 5Hue University, Hue, 49100, Viet Nam
- 6Faculty of Traditional Medicine, Can Tho University of Medicine and Pharmacy, Can Tho, 90000, Viet Nam
- 7Center for Environmental Intelligence, VinUniversity, Hanoi, 100000, Viet Nam; College of Engineering and Computer Science, VinUniversity, Hanoi, 100000, Viet Nam
- 8Institute of Advanced Technology in Central Vietnam, Institute of Advanced Technology, Vietnam Academy of Science and Technology (VAST), Hue, 49100, Viet Nam
- 9Department of Chemistry, University of Sciences, Hue University, Hue, 49100, Viet Nam; Corresponding author.
Abstract
Homalomena occulta (Lour.) Schott is a traditional medicinal plant used for the treatment of musculoskeletal disorders; however, the underlying anti-inflammatory and anti-hyperuricemic mechanisms remain poorly understood. In this study, the chemical composition and biological activities of H. occulta rhizome essential oil were investigated using integrated in vitro and in silico approaches. GC–MS analysis tentatively identified 28 compounds, predominantly oxygenated monoterpenes, with linalool (39.59%) and terpinen-4-ol (16.24%) as the major components. The essential oil showed anti-inflammatory activity by suppressing nitric oxide production in LPS-stimulated RAW264.7 cells, with an IC 50 value of 25.7 ± 1.2 μg.mL −1 . It also showed xanthine oxidase inhibitory activity, with an IC 50 value of 108.8 ± 3.6 μg.mL −1 . To further elucidate the molecular basis of these effects, the principal constituents were subjected to quantum chemical analysis, molecular docking, physicochemical and ADMET predictions, and molecular dynamics simulations. Docking studies against the inflammatory and hyperuricemia-related targets 4CX7 and 3NVY generated reliable and reproducible binding poses with RMSD values below 2.0 Å. Compound 13 showed the most favorable predicted binding affinity toward 4CX7 (DS = −11.0 kcal.mol −1 ), whereas compound 17 was identified as the top-ranked ligand against 3NVY (DS = −11.0 kcal.mol −1 ), with both compounds ranking close to the reference drugs cardamonin and allopurinol, respectively. Quantum-chemical descriptors revealed HOMO-LUMO gaps of 6.855–10.371 eV and dipole moments of 0.043528–2.230015 Debye, supporting differences in electronic reactivity and ligand-target complementarity. In addition, 100 ns molecular dynamics simulations supported the dynamic stability of the 13-4CX7 and indicated maintenance of the binding pose in the 17-3NVY complexes throughout the simulation. Drug-likeness and pharmacokinetic predictions via ADMET analysis revealed several constituents with favorable properties. These findings suggest that H. occulta essential oil may serve as a promising source for further bioassay-guided isolation and mechanistic validation of anti-inflammatory and anti-hyperuricemic compounds.
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BibTeX
@article{hai2026potential,
title = {{Potential of monoterpenoids from}},
author = {Nguyen Thi Thanh Hai and Phan Tu Quy and Tran Hoang Ha and Nguyen Vinh Phu and Nguyen Thanh Triet and Duong Phan Nguyen Duc and Nguyen Chi Bao and Sunday Amos Onikanni and Tran Nhat Phong Dao and Viet Bac T. Phung and Ton That Huu Dat and Nguyen Thi Ai Nhung},
journal = {Results in Chemistry},
year = {2026},
month = oct,
doi = {10.1016/j.rechem.2026.103990},
url = {https://doi.org/10.1016/j.rechem.2026.103990},
note = {CC BY},
}
RIS
TY - JOUR
TI - Potential of monoterpenoids from
AU - Nguyen Thi Thanh Hai
AU - Phan Tu Quy
AU - Tran Hoang Ha
AU - Nguyen Vinh Phu
AU - Nguyen Thanh Triet
AU - Duong Phan Nguyen Duc
AU - Nguyen Chi Bao
AU - Sunday Amos Onikanni
AU - Tran Nhat Phong Dao
AU - Viet Bac T. Phung
AU - Ton That Huu Dat
AU - Nguyen Thi Ai Nhung
PY - 2026
DA - 2026/10/30
JO - Results in Chemistry
DO - 10.1016/j.rechem.2026.103990
UR - https://doi.org/10.1016/j.rechem.2026.103990
AB - Homalomena occulta (Lour.) Schott is a traditional medicinal plant used for the treatment of musculoskeletal disorders; however, the underlying anti-inflammatory and anti-hyperuricemic mechanisms remain poorly understood. In this study, the chemical composition and biological activities of H. occulta rhizome essential oil were investigated using integrated in vitro and in silico approaches. GC–MS analysis tentatively identified 28 compounds, predominantly oxygenated monoterpenes, with linalool (39.59%) and terpinen-4-ol (16.24%) as the major components. The essential oil showed anti-inflammatory activity by suppressing nitric oxide production in LPS-stimulated RAW264.7 cells, with an IC 50 value of 25.7 ± 1.2 μg.mL −1 . It also showed xanthine oxidase inhibitory activity, with an IC 50 value of 108.8 ± 3.6 μg.mL −1 . To further elucidate the molecular basis of these effects, the principal constituents were subjected to quantum chemical analysis, molecular docking, physicochemical and ADMET predictions, and molecular dynamics simulations. Docking studies against the inflammatory and hyperuricemia-related targets 4CX7 and 3NVY generated reliable and reproducible binding poses with RMSD values below 2.0 Å. Compound 13 showed the most favorable predicted binding affinity toward 4CX7 (DS = −11.0 kcal.mol −1 ), whereas compound 17 was identified as the top-ranked ligand against 3NVY (DS = −11.0 kcal.mol −1 ), with both compounds ranking close to the reference drugs cardamonin and allopurinol, respectively. Quantum-chemical descriptors revealed HOMO-LUMO gaps of 6.855–10.371 eV and dipole moments of 0.043528–2.230015 Debye, supporting differences in electronic reactivity and ligand-target complementarity. In addition, 100 ns molecular dynamics simulations supported the dynamic stability of the 13-4CX7 and indicated maintenance of the binding pose in the 17-3NVY complexes throughout the simulation. Drug-likeness and pharmacokinetic predictions via ADMET analysis revealed several constituents with favorable properties. These findings suggest that H. occulta essential oil may serve as a promising source for further bioassay-guided isolation and mechanistic validation of anti-inflammatory and anti-hyperuricemic compounds.
SN - 2211-7156
ER -