Apr 7, 2020

Conformational entropy in drug-receptor interactions, using M-cholinolytics, μ-opioid, and D2-dopamine receptor ligands as examples

BioRxiv : the Preprint Server for Biology
Mikhail B Darkhovskii, F. S. Dukhovich


The interest in conformational entropy started from developing new drugs. We show the role of the conformational component of the entropy in the complex formation between a substance and a specific neuroreceptor, using M-cholinolytics and ligands of -opioid receptors as examples. It is shown that conformational entropy may be used for prediction of the drug affinity to a certain receptor. Examples of directed affinity change under their conformational flexibility modification are given. The specific role of the conformational entropy in the receptor's protection from the irreversible inactivation is identified.

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