10 March 2024: Database Analysis
Potential of Gut Microbial Metabolites in Treating Osteoporosis and Obesity: A Network Pharmacology and Bioinformatics Approach
Md. Niaj Morshed 1ACEF* , Md. Rezaul Karim 12BE* , Reshmi Akter 1CDE , Safia Iqbal 1DF , Ramya Mathiyalagan 1CDF , Jong Chan Ahn 1BD , Deok Chun Yang 13CF , Joong Hyun Song 4CD , Se Chan Kang 1DFG* , Dong Uk Yang 15BFG*DOI: 10.12659/MSM.942899
Med Sci Monit 2024; 30:e942899
Table 3 Physiochemical and ADMET properties of 6 selected gut microbial metabolites.
| Physicochemical properties | Indole | Urolithin A | Compound K | Genipin | 10-Oxo-11-octadecenoic acid | Equol | Standard range |
|---|---|---|---|---|---|---|---|
| Molecular weight (g/mol) | 117.15 | 228.2 | 622.9 | 226.23 | 296.44 | 242.09 | |
| Num. rotatable bonds | 0 | 0 | 7 | 3 | 15 | 1 | |
| Num. H-bond acceptors | 0 | 4 | 8 | 5 | 3 | 3 | ≤10 |
| Hydrogen bond donor | 1 | 2 | 6 | 2 | 1 | 2 | ≤5 |
| Molar refractivity | 38.3 | 64.04 | 172.26 | 54.51 | 90.14 | 69.13 | 40–130 |
| TPSA (Å2) | 15.79 | 70.67 | 139.84 | 75.99 | 54.37 | 49.69 | |
| Lipinski | Yes; 0 violation | Yes; 0 violation | Yes; 2 violation | Yes; 0 violation | Yes; 0 violation | Yes; 0 violation | |
| Bioavailability score | 0.55 | 0.55 | 0.17 | 0.56 | 0.85 | 0.55 | >0.1 |
| Human Intestinal Absorption | 0.421 | 93.918 | 54.344 | 59.431 | 93.608 | 94.189 | |
| GI absorption | High | High | Low | High | High | High | |
| Blood-brain Barrier Permeability | 0.428 | 0.121 | −1.038 | −0.328 | −0.321 | 0.324 | 0–1 |
| Volume distribution | 1.902 | 0.459 | 1.061 | 0.459 | 0.419 | 0.888 | 0.04–20 L/Kg |
| Plasma-protein binding | 86.32% | 88.42% | 93.57% | 88.42% | 97.63% | 96.71% | |
| Total clearance (log ml/min/kg) | 0.396 | 0.639 | 0.46 | 0.448 | 1.908 | 0.154 | |
| CYP1A2 inhibitor | yes | yes | No | No | yes | Yes | 0–1 |
| CYP2C19 inhibitor | No | No | No | No | No | No | 0–1 |
| CYP2C9 inhibitor | No | No | No | No | yes | No | 0–1 |
| CYP2D6 inhibitor | No | No | No | No | No | Yes | 0–1 |
| CYP3A4 inhibitor | No | No | No | No | No | No | 0–1 |
| Hepatotoxicity | Inactive (0.55) | Inactive (0.76) | Active (0.69) | Inactive (0.82) | Active (0.65) | Inactive (0.79) | 0–1 |
| Carcinogenesis | Active (0.53) | Active (0.58) | Inactive (0.62) | Inactive (0.61) | Active (0.62) | Inactive (0.53) | 0–1 |
| Immunotoxicity | Inactive (0.99) | Inactive (0.97) | Active (0.96) | Inactive (0.88) | Inactive (0.99) | Inactive (0.98) | 0–1 |
| Mutagenicity | Inactive (0.82) | Inactive (0.82) | Inactive (0.97) | Inactive (0.60) | Inactive (0.99) | Active (0.56) | 0–1 |
| Cytotoxicity | Inactive (0.90) | Inactive (0.95) | Inactive (0.93) | Inactive (0.79) | Inactive (0.74) | Inactive (0.77) | 0–1 |
| Mitochondrial membrane potential | Inactive (0.97) | Active (0.85) | Inactive (0.70) | Inactive (0.83) | Inactive (0.99) | Active (0.54) | 0–1 |