Combinatory in silico Study on Anti-Diabetic Potential of Ganoderma lucidum Compounds Against α-Glucosidase http://www.doi.org/10.26538/tjnpr/v7i7.21

Main Article Content

Nguyen P.D. Nguyen
Phan T. Quy
Dao C. To
Thanh Q. Bui
Nguyen V. Phu
Tran T. A. My
Phi H. Nguyen
Nguyen H. Kien
Nguyen T. T. Hai
Nguyen T. A. Nhung

Abstract

Ganoderma species is excessively well-known for a variety of medicinal effects and health benefits by folk experiences, thus often underestimated for componential specification. Ganoderma lucidum methanol-extracted components (1-15) were selected from the literature and subjected for computational evaluations on the anti-diabetic potentiality. As the results, molecular docking simulation suggests the most promising PDB-3W37 (α-glucosidase) inhibitors from the standpoint of static intermolecular interaction, i.e. 1 (DS -12.8 kcal.mol-1; RMSD 1.23 Å) > 2 (DS -12.3 kcal.mol-1; RMSD 1.76 Å) > 11 (DS -12.0 kcal.mol-1; RMSD 1.20 Å) ≈ 13 (DS -12.1 kcal.mol-1; RMSD 1.58 Å); QSARIS confirm their biocompatibility given the physicochemical properties in reference to Lipinski's rule of five; ADMET pharmacokinetics and pharmacology justify their pharmaceutical applicability. Quantum-based retrievals justify their suitability from
the view of intrinsic chemical properties, i.e: ground-state energy, dipole moment, and band gap: 1 (-1888.85 eV; 9.129 Debye; 5.952 eV), 2 (-1887.64 eV; 6.689 Debye; 6.393 eV), 11 (-1961.62 eV; 5.106 Debye; 3.599 eV), 13 (-1543.14 eV; 8.294 Debye; 4.598 eV). The results encourage experimental attempts for anti-diabetic applications on 1 (Butyl lucidenate P), 2 (Butyl lucidenate E2), 11 (Methyl ganoderate H), and 13 (Methyl lucidenate N).

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Nguyen, N. P., Quy, P. T., To, D. C., Bui, T. Q., Phu, N. V., My, T. T. A., Nguyen, P. H., Kien, N. H., Hai, N. T. T., & Nhung, N. T. A. (2023). Combinatory in silico Study on Anti-Diabetic Potential of Ganoderma lucidum Compounds Against α-Glucosidase: http://www.doi.org/10.26538/tjnpr/v7i7.21. Tropical Journal of Natural Product Research (TJNPR), 7(7), 3421-3432. https://tjnpr.org/index.php/home/article/view/2242
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Nguyen, N. P., Quy, P. T., To, D. C., Bui, T. Q., Phu, N. V., My, T. T. A., Nguyen, P. H., Kien, N. H., Hai, N. T. T., & Nhung, N. T. A. (2023). Combinatory in silico Study on Anti-Diabetic Potential of Ganoderma lucidum Compounds Against α-Glucosidase: http://www.doi.org/10.26538/tjnpr/v7i7.21. Tropical Journal of Natural Product Research (TJNPR), 7(7), 3421-3432. https://tjnpr.org/index.php/home/article/view/2242

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