Referenced in: none

Automatically associated channels: TRP , TRPV , TRPV1

Title: Structure-activity relationships and molecular modeling of the N-(3-pivaloyloxy-2-benzylpropyl)-N'-[4-(methylsulfonylamino)benzyl] thiourea template for TRPV1 antagonism.

Authors: Rahul S Bhondwe, Dong Wook Kang, Myeong Seop Kim, Ho Shin Kim, Seul-Gi Park, Karam Son, Sun Choi, Krystle A Lang Kuhs, Vladimir A Pavlyukovets, Larry V Pearce, Peter M Blumberg, Jeewoo Lee

Journal, date & volume: Bioorg. Med. Chem. Lett., 2012 Jun 1 , 22, 3656-60

PubMed link: http://www.ncbi.nlm.nih.gov/pubmed/22546668

Abstract
The structure-activity relationships of N-(3-acyloxy-2-benzylpropyl)-N'-4-[(methylsulfonylamino)benzyl] thioureas, which represent simplified RTX-based vanilloids, were investigated by varying the distances between the four principal pharmacophores and assessing binding and antagonistic activity on rTRPV1. The analysis indicated that a 3-pivaloyloxy-2-benzylpropyl C-region conferred the best potency in binding affinity and antagonism. The molecular modeling of this best template with the tetrameric homology model of rTRPV1 was performed to identify its binding interactions with the receptor.