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 4 Interaction of gut microbial metabolites and control drugs with the amino acid residue of targeted proteins.
| Diseases | Target | Compound (CID) | Ligand | Binding affinity (kcal/mol) | Grid box center | Dimension | Hydrogen bond | Other bond |
|---|---|---|---|---|---|---|---|---|
| OP | AKT1 | 798 | Indole | −5.8 | x=−1.627y=−16.18z=27.083 | size_x=17.238size_y=19.5431size_z=15.393 | THR211 | SER205, LEU210, LEU264 |
| 9907745 (Control) | Oestrogen | −5.3 | GLY327, ALA329 | TYR38, ASP325 | ||||
| TP53 | 9852086 | Compound K | −8 | x=4.381y=−30.802z=−1.208 | size_x=37.090size_y=22.563size_z=31.001 | PHE328, ILE332, RSN345 | PHE338 | |
| 5488186 | Urolithin A | −6 | ARG335 | ILE332, PHE338 | ||||
| 9907745 (Control) | Oestrogen | −6 | LEU330 | |||||
| MAPK8 | 442424 | Genipin | −7.2 | x=253.632y=20.202z=26.621 | size_x=73.235size_y=60.321size_z=45.742 | GLN37, ARG69 | ALA36, ASP151, VAL186, | |
| 9907745 (Control) | Oestrogen | −6.8 | MET111 | VAL40, LYS55, MET108, LEU168 | ||||
| Obesity | HMOX1 | 10308378 | 10-Oxo-11-octadecenoic acid | −6.6 | x=25.249y=16.464z=−34.096 | size_x=34.226size_y=35.388size_z=34.509 | ARG136 | HIS25, ALA28, PHE37, VAL50, LEU54, LEU147, PHE167, PHE207 |
| 77999 (Control) | Rosiglitazone | −6.4 | GLN38, ASP140 | HIS25, ALA28, GLU29, MET34, THR135 | ||||
| IL18 | CID:91469 | Equol | −5.1 | x=−35.105y=−12.965z=0.083 | size_x=19.070size_y=17.311size_z=19.329 | ASP35, ASN111 | ARG13 | |
| CID:798 | Indole | −4.0 | LEU9, PRO43, ILE46, LYS67 | |||||
| 77999 (Control) | Rosiglitazone | −5.1 | ARG13, ASP17 | MET33, CYC38, ARG29 | ||||
| TP53 | 9852086 | Compound K | −8 | x=4.381y=−30.802z=−1.208 | size_x=37.090size_y=22.563size_z=31.001 | PHE328, ILE332, RSN345 | PHE338 | |
| 5488186 | Urolithin A | −6 | ARG335 | ILE332, PHE338 | ||||
| 77999 (Control) | Rosiglitazone | −5.9 | GLY334 | LEU330, ILE332, PHE338 | ||||
| MAPK8 | 442424 | Genipin | −7.2 | x=253.632y=20.202z=26.621 | size_x=73.235size_y=60.321size_z=45.742 | GLN37, ARG69 | ALA36, ASP151, VAL186 | |
| 77999 (Control) | Rosiglitazone | −6.4 | ARG69, LYS153 | ALA53, VAL158, LEU168 | ||||
| G6PD | 5488186 | Urolithin A | −7.7 | x=57.038y=96.736z=74.312 | size_x=55.573size_y=82.338size_z=60.961 | Leu140, TYR147 | LEU43, ARG246, TYR249 | |
| 77999 (Control) | Rosiglitazone | −7.4 | ALA141, TYR202, ASP258 | LEU43, ARG246, TYR249 |