An in silico study on the anti-diabetic potential of some compounds from the genus Cordyceps
Vol. 134 No. 1D (2025), Original Article
Vol. 134 No. 1D (2025)

An in silico study on the anti-diabetic potential of some compounds from the genus Cordyceps

Original Article
https://doi.org/10.26459/hueunijns.v134i1D.8128
Published 2025-12-24
Nguyen Dai Chau
Department of Chemistry, University of Sciences, Hue University, Hue 49000, Viet Nam
Nguyen Cong Kinh
Department of Pharmacy, Duy Tan University, Da nang 50000, Viet Nam
Nguyen Thi Thanh Hai
Department of Chemistry, University of Sciences, Hue University, Hue 49000, Viet Nam
Phan Tu Quy
Department of Natural Sciences & Technology, Tay Nguyen University, Buon Ma Thuot 630000, Viet Nam
Nguyen Vinh Phu
Faculty of Basic Sciences, University of Medicine and Pharmacy, Hue University, Hue 49000, Viet Nam
Bui Quang Thanh
Department of Chemistry, University of Sciences, Hue University, Hue 49000, Viet Nam
Nguyen Chi Bao
Hue University, Hue 49000, Viet Nam
Ton That Huu Dat
Mientrung Institute for Scientific Research, Vietnam National Museum of Nature, Vietnam Academy of Science and Technology (VAST), Hue 49000, Viet Nam
Nguyen Thi Ai Nhung*
Department of Chemistry, University of Sciences, Hue University, Hue 49000, Viet Nam
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Keywords

Cordyceps
in silico
protein 4W93
protein 3W37

How to Cite

1.
Nguyen DC, Nguyen CK, Nguyen Thi TH, Phan TQ, Nguyen VP, Bui QT, Nguyen CB, Ton That HD, Nguyen Thi AN. An in silico study on the anti-diabetic potential of some compounds from the genus Cordyceps. hueuni-jns [Internet]. 2025Dec.24 [cited 2026Feb.5];134(1D):5-22. Available from: https://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/8128
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Abstract

This study was designed to evaluate the inhibitory potential of nine representative compounds, belonging to the nucleoside, flavonoid, and steroid classes from Cordyceps species, against two protein targets: α-amylase (PDB ID: 4W93) and α-glucosidase (PDB ID: 3W37) by means of an in-silico approach. Molecular docking simulations identified sites 1 and 2 as the optimal sites for ligand interaction with the two respective proteins. The docking results were validated, with RMSD values of less than 2.0 Å for all complexes. Compound C3 was identified as the most potent inhibitor for protein 4W93, while C2 was the most effective against protein 3W37. According to Lipinski’s rule of five, all compounds exhibited favourable “drug-likeness” characteristics, and the pharmacokinetic and toxicological properties of these compounds were further evaluated via ADMET parameter predictions. The complexes, C3-4W93 and C2-3W37, were selected for molecular dynamics simulations. The two complexes are structurally stable throughout the simulation, and the C3 ligand forms the most favourable and persistent interactions with the 4W93 protein.

https://doi.org/10.26459/hueunijns.v134i1D.8128
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