Conformational entropy and specific affinity of M-cholinolytics and ligands of µ-opioid and D2-dopamine receptors

Autor:	Mikhail B Darkhovskii, Felix S Dukhovich
Rok vydání:	2020
Předmět:	D2 dopamine receptors Flexibility (anatomy) Binding free energy Chemistry Component (thermodynamics) Conformational entropy medicine.anatomical_structure Opioid medicine Biophysics sense organs skin and connective tissue diseases Receptor medicine.drug
DOI:	10.1101/2020.04.06.026302
Popis:	The computation model for evaluation of conformational entropy changes upon binding ligands to receptors is described. Then, changes of conformational entropy component and of binding free energy are compared. Interest to conformational entropy arises from developing new drugs as it might be changed purposefully. It is shown that conformational entropy may be used for prediction of affinity to a certain receptor. Examples of directed affinity change under the modification of substances’ conformational flexibility are given. The specific role of the conformational entropy in the receptor’s protection from the irreversible inactivation is identified.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::82b09ed59d17a50896c9b1d7b8077825 https://doi.org/10.1101/2020.04.06.026302 Zobrazit plný text záznamu