Article
Pharmacophore, QSAR, and binding mode studies of substrates of human cytochrome P450 2D6 (CYP2D6) using molecular docking and virtual mutations and an application to chinese herbal medicine screening.
Current pharmaceutical biotechnology - 1 Jul 2012
Mo Sui-Lin, Liu Wei-Feng, Li Chun-Guang, Zhou Zhi-Wei, Luo Hai-Bin, Chew Helen, Liang Jun, Zhou Shu-Feng
Abstract excerpt
The highly polymorphic human cytochrome P450 2D6 (CYP2D6) metabolizes about 25% of currently used drugs. In this study, we have explored the interaction of a large number of substrates (n = 120) with wild-type and mutated CYP2D6 by molecular docking using the CDOCKER module. Before we conducted the molecular docking and virtual mutations, the pharmacophore and QSAR models of CYP2D6 substrates were developed and...
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