An in silico study of the inhibitory ability of fatty acids and ester derivatives against Streptococcus pneumoniae
Vol. 135 No. 1A (2026), Original Article
Vol. 135 No. 1A (2026)

An in silico study of the inhibitory ability of fatty acids and ester derivatives against Streptococcus pneumoniae

Original Article
https://doi.org/10.26459/hueunijns.v135i1A.7856
Published 2026-03-17
Nguyen Thi Thanh Hai
Department of Chemistry, University of Sciences, Hue University, Hue, Vietnam
Quang Huy Tran
Department of Chemistry, University of Sciences, Hue University, Hue, Vietnam
Dai Chau Nguyen
Department of Chemistry, University of Sciences, Hue University, Hue, Vietnam
Quang Thanh Bui
Department of Chemistry, University of Sciences, Hue University, Hue, Vietnam
Van Vinh Pham
Department of Chemistry, University of Sciences, Hue University, Hue, Vietnam
Vinh Phu Nguyen
Faculty of Basic Sciences, University of Medicine and Pharmacy, Hue University, Hue, Vietnam
Cong Kinh Nguyen
Department of Pharmacy, Duy Tan University, Da Nang, Vietnam
Tu Quy Phan
Department of Natural Sciences & Technology, Tay Nguyen University, Buon Ma Thuot, Vietnam
Nguyen Thi Ai Nhung*
Department of Chemistry, University of Sciences, Hue University, Hue, Vietnam
PDF (Vietnamese)

Keywords

acid béo
dẫn xuất ester
protein Q8DQF8
Streptococcus pneumoniae
in silico fatty acid
ester derivatives
protein Q8DQF8
Streptococcus pneumoniae
in silico

How to Cite

1.
Nguyễn Thị TH, Trần QH, Nguyễn Đại C, Bùi QT, Phạm VV, Nguyễn VP, Nguyễn CK, Phan TQ, Nguyễn T Ái N. An in silico study of the inhibitory ability of fatty acids and ester derivatives against Streptococcus pneumoniae. hueuni-jns [Internet]. 2026Mar.17 [cited 2026May22];135(1A):5-20. Available from: https://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/7856
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Abstract

Some fatty acids and ester derivatives, namely myristic acid (C1), palmitic acid (C2), pentadecanoic acid (C3), linoleic acid (C4), ethyl palmitate (C5), methyl linoleate (C6) and ethyl linoleate (C7), were studied in silico to inhibit respiratory bacteria (S. pneumoniae). Computational approaches were utilised to evaluate the potential of these compounds against protein Q8DQF8. The positions 1, 2 and 3 are identified as the optimal sites for the docking process, and the docking-based simulation predicts the most effective ligand – Q8DQF8 inhibitory systems in the order: C6 (–11,3 kcal.mol–1) > C3 (–10,9 kcal.mol–1) > C5 (–10,7 kcal.mol–1) > C4 (–9,4 kcal.mol–1) > C2 (–9,0 kcal.mol–1 > C1 (–8,7 kcal.mol–1) > C7 (–8,6 kcal.mol–1). Molecular dynamics simulations for C3, C5 and C6 compounds indicated that C3 exhibits the best interaction with the Q8DQF8 protein. Present results will guide experimental research toward developing new methods to support the treatment of respiratory diseases.

https://doi.org/10.26459/hueunijns.v135i1A.7856
PDF (Vietnamese)

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