Combinatory in silico Study on Anti-Diabetic Potential of Ganoderma lucidum Compounds Against α-Glucosidase

http://www.doi.org/10.26538/tjnpr/v7i7.21

Authors

  • Nguyen P.D. Nguyen Tay Nguyen University, Buon Ma Thuot, Dak Lak 630000, Vietnam
  • Phan T. Quy Tay Nguyen University, Buon Ma Thuot, Dak Lak 630000, Vietnam
  • Dao C. To Phenikaa University Nano Institute (PHENA), Phenikaa University, Yen Nghia, Ha Dong district, Hanoi 12116, Vietnam
  • Thanh Q. Bui Department of Chemistry, University of Sciences, Hue University, Hue City 530000, Vietnam
  • Nguyen V. Phu Faculty of Basic Sciences, University of Medicine and Pharmacy, Hue University, Hue 530000, Vietnam
  • Tran T. A. My Department of Chemistry, University of Sciences, Hue University, Hue City 530000, Vietnam
  • Phi H. Nguyen Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet, Cau Giay district, Hanoi 122100, Vietnam
  • Nguyen H. Kien Tay Nguyen University, Buon Ma Thuot, Dak Lak 630000, Vietnam
  • Nguyen T. T. Hai Department of Chemistry, University of Sciences, Hue University, Hue City 530000, Vietnam
  • Nguyen T. A. Nhung Department of Chemistry, University of Sciences, Hue University, Hue City 530000, Vietnam

Keywords:

ADMET, molecular docking simulation, density functional theory, α-glucosidase, Ganoderma lucidum

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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Published

2023-07-31

How to Cite

Nguyen, N. P., Quy, P. T., To, D. C., Bui, T. Q., Phu, N. V., My, T. T. A., … 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. Retrieved from https://tjnpr.org/index.php/home/article/view/2242

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