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

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

Authors: Bhondwe R.S.; Kang D.W.; Kim M.S.; Kim H.S.; Park S.-G.; Son K.; Choi S.; Lang Kuhs K.A.; Pavlyukovets V.A.; Pearce L.V.; Blumberg P.M.; Lee J.

Ewha Authors: 최선

SCOPUS Author ID: 최선

Issue Date: 2012

Journal Title: Bioorganic and Medicinal Chemistry Letters

ISSN: 0960-894X

Citation: Bioorganic and Medicinal Chemistry Letters vol. 22, no. 11, pp. 3656 - 3660

Indexed: SCI; SCIE; SCOPUS

Document Type: Article

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. © 2012 Elsevier Ltd. All rights reserved.