Inhibitability of compounds from lactuca indica L. towards enzyme alpha-glucosidase based on quantum chemical calculation and docking simulation
Vol. 134 No. 1C (2025), Original Article
Vol. 134 No. 1C (2025)

Inhibitability of compounds from lactuca indica L. towards enzyme alpha-glucosidase based on quantum chemical calculation and docking simulation

Original Article
https://doi.org/10.26459/hueunijns.v134i1C.7798
Published 2025-06-17
Vinh Phu Nguyen
University of Medicine and Pharmacy, Hue University, 6 Ngo Quyen St., Hue, Vietnam
Quang Huy Tran
University of Sciences, Hue University, 77 Nguyen Hue St., Hue, Vietnam
Tu Quy Phan
Tay Nguyen University, Buon Ma Thuot, Dak Lak, Viet Nam
Quang Thanh Bui
University of Sciences, Hue University, 77 Nguyen Hue St., Hue, Vietnam
Thi Thanh Hai Nguyen
University of Sciences, Hue University, 77 Nguyen Hue St., Hue, Vietnam
Phu Tung Nguyen
University of Sciences, Hue University, 77 Nguyen Hue St., Hue, Vietnam
Thi Kim Dung Le
University of Medicine and Pharmacy, Hue University, 6 Ngo Quyen St., Hue, Vietnam
Quang Man Nguyen
University of Sciences, Hue University, 77 Nguyen Hue St., Hue, Vietnam
Kim Anh Phung Hoang
HUSC High school for Gifted Students, Hue, Viet Nam
Nguyen Thi Ai Nhung*
University of Sciences, Hue University, 77 Nguyen Hue St., Hue, Vietnam
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Keywords

Lactuca indica L.
n-hexane
α-glucosidase
3W37
molecular docking simulation Bồ công anh Việt Nam
n-hexane
α-glucosidase
3W37
mô phỏng docking phân tử

How to Cite

1.
Nguyễn VP, Trần QH, Phan TQ, Bùi QT, Nguyễn TTH, Nguyễn PT, Lê TKD, Nguyễn QM, Hoàng KAP, Nguyễn T Ái N. Inhibitability of compounds from lactuca indica L. towards enzyme alpha-glucosidase based on quantum chemical calculation and docking simulation. hueuni-jns [Internet]. 2025Jun.17 [cited 2025Oct.10];134(1C):45-63. Available from: http://222.255.146.83/index.php/hujos-ns/article/view/7798
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Abstract

Abstract. Diabetes causes excessively high blood sugar levels and disrupts metabolism in the body. Inhibiting the α-glucosidase enzyme is one of the treatments for diabetes. In this study, the compounds from Lactuca indica L. in the n-hexane extract were screened in silico to identify potential inhibitors of the 3W37 protein of the α-glucosidase enzyme. Eleven compounds (1–11) from the extract were identified by using the GC-MS method. The geometric structures of these compounds were optimized, and their quantum parameters were determined with the natural bond orbital method. The binding sites 1 and 2 of the protein were identified as favourable for molecular docking, and the inhibitory potential of the compounds was ranked in descending order as follows: 3 > 8 > 10 > 5 > 7 > 6 > 11 > 4 > 1 > 9 > 2. These compounds comply with Lipinski’s Rule of Five and exhibit pharmacokinetic and toxicity properties, including good absorption, no hepatic metabolism, renal excretion, and safety for the human body. These results will guide experimental studies to develop new approaches for supporting diabetes treatment.

https://doi.org/10.26459/hueunijns.v134i1C.7798
PDF (Vietnamese)

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