Pub. Date : 2017 Mar 28
PMID : 28217795
8 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | The high binding affinities of hydroxylated metabolites of PBDEs (OH-PBDEs) with transthyretin (TTR) were considered to be one major reason for their extraordinary capacity of passing through the blood-brain barrier via competitive thyroid hormone (T4) transport protein binding. | Halogenated Diphenyl Ethers | transthyretin | Homo sapiens |
| 2 | The high binding affinities of hydroxylated metabolites of PBDEs (OH-PBDEs) with transthyretin (TTR) were considered to be one major reason for their extraordinary capacity of passing through the blood-brain barrier via competitive thyroid hormone (T4) transport protein binding. | Halogenated Diphenyl Ethers | transthyretin | Homo sapiens |
| 3 | Therefore, molecular docking and molecular dynamics (MD) simulations were employed in the present study to probe the molecular basis of TTR interacting with hydroxylated and sulfated PBDEs at the atomic level. | Halogenated Diphenyl Ethers | transthyretin | Homo sapiens |
| 4 | The calculated results showed that the sulfated PBDEs have stronger affinity for TTR than the corresponding OH-PBDEs. | Halogenated Diphenyl Ethers | transthyretin | Homo sapiens |
| 5 | Further analysis of structural characteristics based on MD simulations indicated that upon the binding of PBDE metabolites, the stability of TTR was enhanced and the dissociation rate of the tetrameric protein structure was potentially decreased. | Halogenated Diphenyl Ethers | transthyretin | Homo sapiens |
| 6 | Subsequent binding free energy calculations implied that van der Waals interactions are the dominant forces for the binding of these metabolites of PBDEs at the T4 site of TTR. | Halogenated Diphenyl Ethers | transthyretin | Homo sapiens |
| 7 | In general, the combination of docking calculations with MD simulations provided a theoretically toxicological assessment for the metabolites of PBDEs, deep insight into the recognition mechanism of TTR for these compounds, and thus more comprehensive understanding of the thyroid-related toxic effects of PBDEs as well. | Halogenated Diphenyl Ethers | transthyretin | Homo sapiens |
| 8 | In general, the combination of docking calculations with MD simulations provided a theoretically toxicological assessment for the metabolites of PBDEs, deep insight into the recognition mechanism of TTR for these compounds, and thus more comprehensive understanding of the thyroid-related toxic effects of PBDEs as well. | Halogenated Diphenyl Ethers | transthyretin | Homo sapiens |