ANALYSIS OF THE DOCKING RESULTS OF SOME SELECTIVE MOR LIGANDS

Abstract

Endogenous opioids produce the same effects as the chemicals known as classic alkaloid opiates, which include
morphine and heroin. Endogenous opioid peptides function both as hormones and as neuromodulators. The aim of
the present study was to analyze the results of docking of ligands with MOR to identify the key elements required
for selectivity. Many of the ligands have been synthesized and biologically tested by our colleagues. The other part
is compounds known in the literature. The analysis of the obtained ligand-receptor complexes makes it possible to
determine the key structural elements associated with the manifestation of specificity with respect to the receptor.
These results will assist in the design of new compounds with potential MOR agonistic or antagonistic effects. In order to be active and effective, a ligand must have certain properties. First, it must be stable in a biological environment so that it can reach the place where it will manifest its action. Second, be of a suitable structure to allow it to reach and interact with the receptor’s binding site. Third, upon binding, the resulting ligand-receptor complex should be stable, i.e. its energy to be small. Fourth, the ligand induces the appropriate conformations in the receptor molecule upon interaction, i.e. to bind to precisely defined amino acid residues. Therefore, the present study aims to analyze the docking results of dalargine derivatives with MOR and determine the necessary conditions for the manifestation of the biological effect.