吡唑硫磷对BChE酶对映体选择性抑制的分子机理
首发时间:2013-01-17
摘要:吡唑硫磷(pyraclofos)对映异构体对丁酰胆碱酯酶(Butyrylcholinesterase, BChE)具有显著的对映体选择性抑制作用。该抑制作用的差异可能与pyraclofos对映异构体和BChE酶的相互作用模式相关。利用分子对接(Molecular docking)方法预测了pyraclofos对映异构体与BChE酶配体结合域(Ligand Binding Domain, LBD)的相互作用,发现R-pyraclofos与BChE酶LBD甘氨酸Gly116形成氢键,S-pyraclofos与BChE酶 LBD甘氨酸Gly116、甘氨酸Gly117及丝氨酸Ser198形成氢键。Pyraclofos与BChE酶LBD氨基酸氢键作用的差异可能是导致R/S-pyraclofos对BChE酶具有对映体选择性抑制作用的原因。
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The molecular mechanism of enantioselective inhibition to BChE by pyraclofos
Abstract:Pyraclofos enantiomers had significant enantioselective inhibition effect towards Butyrylcholinesterase (BChE). Such difference may be related to the binding mode between R/S-pyraclofos and BChE. To explore the underlying molecular mechanism, molecular docking method was performed to probe the binding characteristics of pyraclofos-BChE complex. For the interactions of R- and S- isomers with BChE, no obvious difference exits in hydrophobic interaction and electrostatic interaction. R-pyraclofos forms one hydrogen bond with residue Gly116 of BChE LBD (Ligand Binding Domain, LBD), while S-pyraclofos forms hydrogen bonds with residues Gly116, Gly117 and Ser198. The difference in binding mode may contribute partly to the different inhibition of R/S-pyraclofos to BChE.
Keywords: Butyrylcholinesterase molecular docking pyraclofos;enantiomers
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