Modeling the ligand specific μ- and δ-opioid receptor conformations
| Autor: | Milan Sencanski, Sonja Vučković, D Milovan Ivanovic, Ljiljana Dosen-Micovic |
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| Rok vydání: | 2011 |
| Předmět: |
Molecular model
molecular modeling Chemistry medicine.drug_class Ligand Stereochemistry Binding energy General Chemistry opioid receptor 010402 general chemistry 01 natural sciences 0104 chemical sciences lcsh:Chemistry Molecular dynamics docking simulation lcsh:QD1-999 Searching the conformational space for docking Docking (molecular) Opioid receptor medicine ligand–receptor interactions Receptor |
| Zdroj: | Journal of the Serbian Chemical Society, Vol 76, Iss 9, Pp 1247-1262 (2011) |
| ISSN: | 1820-7421 0352-5139 |
| Popis: | An automated docking procedure was applied to study the binding of a series of ?- and ?-selective ligands to ligand-specific ?- and ?-opioid receptor models. Short-time molecular dynamic simulations were used to obtain ligand-specific ?- and ?-opioid receptors from arbitrarily chosen models of the active form of these receptors. The quality of receptor model depended on the molecular volume of the ligand in the receptor-ligand complex used in the molecular dynamic simulations. Within a series of ligands of similar size (volume), the results of ligand docking to the obtained ligand-specific receptor conformation were in agreement with point mutation studies. The correlation of the calculated and the experimentally determined binding energies was improved in relation to the initial receptor conformation. |
| Databáze: | OpenAIRE |
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