PMID: 11906287Mar 22, 2002Paper

Modeling of binding modes and inhibition mechanism of some natural ligands of farnesyl transferase using molecular docking

Journal of Medicinal Chemistry
Alessandro PedrettiGiulio Vistoli

Abstract

Several natural inhibitors of farnesyl transferase have been reported in the literature: some compounds are competitive with farnesyl pyrophosphate (FPP), whereas other ones are competitive with Ras proteins, even though it is usually hard to highlight their inhibition mechanism, which is still unknown for several natural compounds. The aim of this work is to show that the molecular docking analysis can be successfully used to underline the inhibition mechanism of these natural compounds. First, the selected compounds were subjected to a detailed docking analysis, by means of BioDock, a program able to reveal the most likely binding mode for each ligand. By comparing these results with the binding sites for the natural substrates, earlier determined, it was possible to highlight the site specificity and the inhibition mechanism of the selected compounds. In addition, it is possible to relate the binding mode of these molecules with their lipole values, which is appreciably less for peptidomimetics than for FPP mimetic and reveals a straightforward method to predict and to understand the inhibition mechanism of these natural derivatives.

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Citations

Nov 24, 2004·Archives of Pharmacal Research·Nack-Do SungChan Kyung Kim
Oct 1, 2013·Journal of Chemical Information and Modeling·Qian RuMire Zloh
Sep 8, 2010·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·Taravat GhafourianJim E Riviere
May 8, 2007·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·Francesco CilurzoLuisa Montanari
May 3, 2015·International Journal of Pharmaceutics·Umberto M MusazziPaola Minghetti
Aug 29, 2012·Molecular Biology International·Jaroslav KubrychtPavel Souček
May 24, 2007·Journal of Enzyme Inhibition and Medicinal Chemistry·Devendra S PuntambekarMange Ram Yadav
Apr 21, 2020·Journal of Enzyme Inhibition and Medicinal Chemistry·Xiaohan DaiGao Hongwei
Nov 16, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Angelica MazzolariAlessandro Pedretti

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