This paper deals with the application of a Monte-Carlo (MC)-based conformational analysis carried out in water on a set of known β3-adrenergic ligands. On the basis of their conformation at the global minimum, the molecules under study can be grouped into two clusters: the 'extended' and the 'folded' cluster. Each cluster is identified by well-defined values of torsion angles and distances between the pharmacophoric groups. It is worth noting that a ligand included in the cluster characterized by an extended conformation invariably shows a higher affinity for the human β3-adrenoreceptor with respect to the corresponding rodent receptor.
beta(3)-adrenergic receptor ligands: insight into structure-activity relationships using Monte-Carlo conformational analysis in water / M. De Amici, C. De Micheli, L. Kassi, G. Carrea, G. Ottolina, G. Colombo. - In: TETRAHEDRON. - ISSN 0040-4020. - 57:9(2001), pp. 1849-1855. [10.1016/S0040-4020(00)01165-0]
beta(3)-adrenergic receptor ligands: insight into structure-activity relationships using Monte-Carlo conformational analysis in water
M. De AmiciPrimo
;C. De MicheliSecondo
;
2001
Abstract
This paper deals with the application of a Monte-Carlo (MC)-based conformational analysis carried out in water on a set of known β3-adrenergic ligands. On the basis of their conformation at the global minimum, the molecules under study can be grouped into two clusters: the 'extended' and the 'folded' cluster. Each cluster is identified by well-defined values of torsion angles and distances between the pharmacophoric groups. It is worth noting that a ligand included in the cluster characterized by an extended conformation invariably shows a higher affinity for the human β3-adrenoreceptor with respect to the corresponding rodent receptor.
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