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

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).