In:
Molecular Informatics, Wiley, Vol. 39, No. 7 ( 2020-07)
Abstract:
Based on the finding that a central antihypertensive agent with high affinity for I1‐type imidazoline receptors – rilmenidine, shows cytotoxic effects on cultured cancer cell lines, it has been suggested that imidazoline receptors agonists might have a therapeutic potential in the cancer therapy. Nevertheless, potential rilmenidine side effects caused by activation of α‐adrenoceptors, or other associated receptors and enzymes, might hinder its therapeutic benefits. Considering that human α‐adrenoceptors belong to the rhodopsin‐like class A of G‐protein‐coupled receptors (GPCRs) it is reasonable to assume that imidazolines might have the affinity for other receptors from the same class. Therefore, to investigate possible off‐target effects of imidazoline ligands we have prepared a reverse docking protocol on class A GPCRs, using imidazoline ligands and their decoys. To verify our in silico results, three ligands with high scores and three ligands with low scores were tested for antagonistic activity on α 2 ‐ adrenoceptors.
Type of Medium:
Online Resource
ISSN:
1868-1743
,
1868-1751
DOI:
10.1002/minf.201900165
Language:
English
Publisher:
Wiley
Publication Date:
2020
detail.hit.zdb_id:
2537668-8
SSG:
15,3