Molecular docking and anti-inflammatory effect of the essential oil isolated from Chuc leaf (Citrus hystrix) cultivated in VIET NAM
Abstract
Citrus hystrix, a member of the genus Citrus, is a widely recognized plant in VIET NAM with diverse applications in herbal medicine, gastronomy, and cosmetics. However, the anti-inflammatory effect of the essential oil extracted from C. hystrix leaves has not been investigated yet. GC/MS analysis identified 40 chemical constituents in the leaf essential oil (EOL) from C. hystrix, accounting for 97.42 % of the total peak area. The predominant compounds included citronellol (22.28 %), citronellal (17.75 %), linalool (9.53 %), and nerolidol (8.69 %). Molecular docking studies revealed strong binding affinities between these compounds and two key inflammatory mediators, cyclooxygenase-2 and inducible nitric oxide synthase, with binding energies ranging from -5.4 to -7.2 kcal/mol. These findings suggest a moderate anti-inflammatory potential of the EOL. This was further supported by an in vitro cell-based approach, in which EOL demonstrated a moderate inhibitory effect on nitric oxide production at a concentration of 20 μg/mL, resulting in a reduction of 26.79 ± 1.77 %. Furthermore, EOL weakly inhibited heat-induced protein denaturation with an IC50 value of approximately 311.40 ± 30.04 μg/mL. To the best of our knowledge, this is the first report to investigate the anti-inflammatory activity of C. hystrix leaf essential oil, providing a foundation for future research into its therapeutic applications for managing inflammatory conditions.
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BibTeX
@article{tran2026molecular,
title = {{Molecular docking and anti-inflammatory effect of the essential oil isolated from Chuc leaf (Citrus hystrix) cultivated in VIET NAM}},
author = {Gia-Buu Tran and Tuong-Vy Thi Le and Hoang Phu Nguyen and Mong Kha Tran and Khanh-Linh Chung and Huy Vu Nguyen and Bich Hang Do and Huy Truong Nguyen},
journal = {Journal of Oleo Science},
year = {2026},
month = sep,
doi = {10.5650/jos.ess26025},
url = {https://www.jstage.jst.go.jp/article/jos/75/9/75_jos.ess26025/_article},
note = {CC BY},
}
RIS
TY - JOUR
TI - Molecular docking and anti-inflammatory effect of the essential oil isolated from Chuc leaf (Citrus hystrix) cultivated in VIET NAM
AU - Gia-Buu Tran
AU - Tuong-Vy Thi Le
AU - Hoang Phu Nguyen
AU - Mong Kha Tran
AU - Khanh-Linh Chung
AU - Huy Vu Nguyen
AU - Bich Hang Do
AU - Huy Truong Nguyen
PY - 2026
DA - 2026/09/01
JO - Journal of Oleo Science
DO - 10.5650/jos.ess26025
UR - https://www.jstage.jst.go.jp/article/jos/75/9/75_jos.ess26025/_article
AB - Citrus hystrix, a member of the genus Citrus, is a widely recognized plant in VIET NAM with diverse applications in herbal medicine, gastronomy, and cosmetics. However, the anti-inflammatory effect of the essential oil extracted from C. hystrix leaves has not been investigated yet. GC/MS analysis identified 40 chemical constituents in the leaf essential oil (EOL) from C. hystrix, accounting for 97.42 % of the total peak area. The predominant compounds included citronellol (22.28 %), citronellal (17.75 %), linalool (9.53 %), and nerolidol (8.69 %). Molecular docking studies revealed strong binding affinities between these compounds and two key inflammatory mediators, cyclooxygenase-2 and inducible nitric oxide synthase, with binding energies ranging from -5.4 to -7.2 kcal/mol. These findings suggest a moderate anti-inflammatory potential of the EOL. This was further supported by an in vitro cell-based approach, in which EOL demonstrated a moderate inhibitory effect on nitric oxide production at a concentration of 20 μg/mL, resulting in a reduction of 26.79 ± 1.77 %. Furthermore, EOL weakly inhibited heat-induced protein denaturation with an IC50 value of approximately 311.40 ± 30.04 μg/mL. To the best of our knowledge, this is the first report to investigate the anti-inflammatory activity of C. hystrix leaf essential oil, providing a foundation for future research into its therapeutic applications for managing inflammatory conditions.
SN - 1347-3352
SN - 1345-8957
ER -