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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
최선scopus
Issue Date
2012
Journal Title
Bioorganic and Medicinal Chemistry Letters
ISSN
0960-894XJCR Link
Citation
vol. 22, no. 11, pp. 3656 - 3660
Indexed
SCI; SCIE; SCOPUS WOS scopus
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.
DOI
10.1016/j.bmcl.2012.04.034
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약학대학 > 약학과 > Journal papers
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