Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.bmcl.2006.11.030
Title: Quantitative structure-activity relationship (QSAR) of indoloacetamides as inhibitors of human isoprenylcysteine carboxyl methyltransferase
Authors: Leow, J.-L.
Baron, R.
Casey, P.J.
Go, M.-L. 
Keywords: CoMFA
Cysmethynil
ICMT inhibitory activity
Indoloacetamides
Multiple linear regression
PCA and PLS
Quantitative structure-activity relationship
Issue Date: 15-Feb-2007
Citation: Leow, J.-L., Baron, R., Casey, P.J., Go, M.-L. (2007-02-15). Quantitative structure-activity relationship (QSAR) of indoloacetamides as inhibitors of human isoprenylcysteine carboxyl methyltransferase. Bioorganic and Medicinal Chemistry Letters 17 (4) : 1025-1032. ScholarBank@NUS Repository. https://doi.org/10.1016/j.bmcl.2006.11.030
Abstract: A QSAR is developed for the isoprenylcysteine carboxyl methyltransferase (ICMT) inhibitory activities of a series of indoloacetamides (n = 72) that are structurally related to cysmethynil, a selective ICMT inhibitor. Multivariate analytical tools (principal component analysis (PCA) and projection to latent structures (PLS)), multi-linear regression (MLR) and comparative molecular field analysis (CoMFA) are used to develop a suitably predictive model for the purpose of optimizing and identifying members with more potent inhibitory activity. The resulting model shows that good activity is determined largely by the characteristics of the substituent attached to the indole nitrogen, which should be a lipophilic residue with fairly wide dimensions. In contrast, the substituted phenyl ring attached to the indole ring must be of limited dimensions and lipophilicity. © 2006 Elsevier Ltd. All rights reserved.
Source Title: Bioorganic and Medicinal Chemistry Letters
URI: http://scholarbank.nus.edu.sg/handle/10635/106284
ISSN: 0960894X
DOI: 10.1016/j.bmcl.2006.11.030
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