Journal of Food Bioactives, ISSN 2637-8752 print, 2637-8779 online
Journal website www.isnff-jfb.com

Original Research

Volume 26, June 2024, pages 61-71

Exploring the therapeutic mechanisms of Astonia boonei in diabetes mellitus ligand-based virtual screening with TGR5 Receptor

Figures

Figure 1.
Figure 1. The two-dimensional structure of Alstonia boonei compounds.
Figure 2.
Figure 2. Broad-spectrum therapeutic potential against diabetes as assessed by in silico molecular docking and ADME/T analysis of certain Alstonia boonei compounds, utilizing quercetin and chlorogenic acid as examples.
Figure 3.
Figure 3. Analysis of molecular docking simulation, the following interactions have been observed. (i) Interaction of Cyfluthrin with TGR5 (PDB id: 7BW0), (ii) Interaction of Isoquercitrin with TGR5 (PD id: 7BW0), (iii) Interaction of Chlorogenic acid with TGR5 (PDB id: 7BW0), (iv) Interaction of Quercetin with TGR5 (PDB id: 7BW0).
Figure 4.
Figure 4. 2D interaction of isoquercetrin with TGR5.
Figure 5.
Figure 5. 2D interaction of chlorogenic acid with TGR5.
Figure 6.
Figure 6. 2D interaction of quercetin with TGR5.
Figure 7.
Figure 7. 2D interaction of Cyfluthrin with TGR5.

Tables

Table 1. Molecular docking scores between selected Astonia boonei compounds and TGR5
 
Compoundsdocking score (kcal/mol)
Isoquercitrin−11.466
Chlorogenic acid−10.661
Alstonidine−9.982
Quercetin−9.661
Cyfluthrin−9.647
Beta_cyfluthrin−9.647
Nα formylechitamidineAB3−8.773
Echitamidine−8.739
Kaempferol−8.643
Porphyrin−8.509
Loganin−6.544
Chlorohydroquinone−4.767

 

Table 2. Induced fit docking between selected Astonia boonei compounds with TGR5 Receptor
 
CompoundsIFDScore
Chlorogenic acid−533.89
Isoquercitrin.−531.15
Alstonidine−528.94
Quercetin−528.66
Loganin−527.87
Porphyrin−527.18
Nα-formylechitamidine−524.79

 

Table 3. MMGBSA between selected Astonia boonei compounds and TGR5 Receptor
 
CompoundsMMGBSA dG BindMMGBSA dG Bind CoulombMMGBSA dG Bind CovalentMMGBSA dG Bind HbondMMGBSA dG Bind LipoMMGBSA dG Bind Solv GBMMGBSA dG Bind vdW
Isoquercitrin−71.52−37.348.22−1.32−37.0131.9−35.37
Chlorogenic acid−71.28−21.332−1.24−33.5423.9−41.06
Alstonidine−88.62−7.695.01−0.43−51.6316.21−49.71
Quercetin−55.21−15.430.96−1.08−23.2219.26−34.73
Cyfluthrin−90.97−8.41−0.63−0.32−47.0215.6−50.1
beta-cyfluthrin−90.97−8.41−0.63−0.32−47.0215.6−50.1
Nα-formylechitamidin−78.47−8.250.67−0.3−41.8918.63−47.04
Echitamidine−74.72−1.222.4−0.03−48.118.95−46.43
Porphyrin−61.130.251.330−34.7414.63−41.89
Loganin−49.2−14.71.3−0.49−29.3615.21−21.16
Chlorohydroquinone−33.78−7.660.75−0.3−16.699.16−18.35

 

Table 4. ADME between selected Astonia boonei compounds and TGR5
 
CompoundsdonorHBaccptHBQPlogPo/wRuleOfFive
Isoquercetrin713.75−1.3082
Chlorogenic Acid69.65−0.4571
Alstonidine16.43.7710
Quercetin45.250.3550
Cyfluthrin045.691
beta-Cyfluthrin045.691
Nα formylechitamidineAB319.21.3970
echitamidineAB126.71.8220
Kaempferol34.51.0470
Porphine234.2610
Loganin36.80.1650
Chlorohydroquinone21.50.8830

 

Table 5. Some Astonia boonei compound’s molecular weight
 
CompoundsDocking score (Da)
Isoquercitrin464.382
Chlorogenic acid354.313
Quercetin302.24
Loganin214.261
Chlorohydroquinone144.557
Kaempferol286.24
Voacangine368.475
Cyfluthrin.434.293
Akuammine382.458
a-Amyrin palmitate454.778
Kaempferol286.24
echitamidineAB1356.464
Nα-formylechitamidineAB3368.432
Porphyrin310.357
Echitamidin340.421
Beta_cyfluthrin380.443
Chlorohydroquinone144.557
Lupeol426.724
Beta_cyfluthrin380.443
alpha-Amyrin426.724
lupeolAB5440.751
b-Amyrin426.724