Chemical composition of Homalomena occulta essential oil and molecular docking-ADMET evaluation against antimicrobial targets
Vol. 135 No. 1B (2026), Original Article
Vol. 135 No. 1B (2026)

Chemical composition of Homalomena occulta essential oil and molecular docking-ADMET evaluation against antimicrobial targets

Original Article
https://doi.org/10.26459/hueunijns.v135i1B.8262
Published 2026-05-29
Vinh Phu Nguyen
Faculty of Basic Sciences, University of Medicine and Pharmacy, Hue University, Hue, Viet Nam
Tran Hoang Ha
Department of Chemistry, University of Sciences, Hue University, Hue City, Vietnam
Nguyen Tran Thien Phu
HUSC High School for Gifted Students, Hue City, Vietnam
Nguyen Vu Bao Ngoc
HUSC High School for Gifted Students, Hue City, Vietnam
Quang Huy Tran
Department of Chemistry, University of Sciences, Hue University, Hue City, Vietnam
Nguyen Dai Chau
Department of Chemistry, University of Sciences, Hue University, Hue City, Vietnam
Nguyen Thi Thanh Hai
Department of Chemistry, University of Sciences, Hue University, Hue City, Vietnam
Tu Quy Phan
Department of Natural Sciences & Technology, Tay Nguyen University, Buon Ma Thuot, Vietnam
Tran Nhat Phong Dao
Faculty of Traditional Medicine, Can Tho University of Medicine and Pharmacy, Can Tho City, Vietnam
Nguyen Thi Ai Nhung*
Department of Chemistry, University of Sciences, Hue University, Hue City, Vietnam
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Keywords

Homalomena occulta
P0C0C7
Q8DQF8
4ESW
molecular docking
ADMET

How to Cite

1.
Nguyen VP, Tran HH, Nguyen TTP, Nguyen VBN, Tran QH, Nguyen DC, Nguyen TTH, Phan TQ, Tran NPD, Nguyen TAN. Chemical composition of Homalomena occulta essential oil and molecular docking-ADMET evaluation against antimicrobial targets. hueuni-jns [Internet]. 2026May29 [cited 2026Sep.26];135(1B):37-55. Available from: https://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/8262
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Abstract

Homalomena occulta (H. occulta) essential oil was obtained via steam distillation, and its chemical composition was characterised using gas chromatography-mass spectrometry (GC-MS) analysis. A total of 43 compounds, predominantly oxygenated monoterpenes with linalool (40.35%), terpinen-4-ol (8.54%), and a-terpineol (3.05%) as the most abundant components, were identified. These compounds were evaluated in silico through molecular docking simulations using MOE 2022.10 software against three antimicrobial-related targets associated with pathogenic strains, namely Streptococcus pyogenes (P0C0C7), Streptococcus pneumoniae (Q8DQF8), and Candida albicans (4ESW). Several promising candidates with strong predicted inhibitory potentials were identified and ranked for each target as follows: P0C0C7: 40 (–11.2 kcal.mol–1) > 27 (–11.0 kcal.mol–1) > 4 (–10.9 kcal.mol–1) » 36 (–10.9 kcal.mol–1) > 29 (–10.4 kcal.mol–1); Q8DQF8: 27 (–9.6 kcal.mol–1) > 29 (–9.4 kcal.mol–1) > 25 (–9.3 kcal.mol–1) ≈ 41 (–9.3 kcal.mol–1) > 36 (–9.2 kcal.mol–1); 4ESW 42 (–11.3 kcal.mol–1) > 38 (–10.8 kcal.mol–1) > 21 (–10.7 kcal.mol–1) > 32 (–10.3 kcal.mol–1) » 41 (–10.3 kcal.mol–1). A drug-likeness study based on Lipinski’s rule of five was generally favourable (MW < 500 Da for 43/43 compounds; logP < 5 for 41/43 compounds). The ADMET prediction results suggested good absorption and permeability, along with a low risk of major transporter- and metabolism-related issues. Overall, these findings provide a strong in silico basis, supporting further experimental antimicrobial testing for H. occulta essential oil.

https://doi.org/10.26459/hueunijns.v135i1B.8262
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