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Characterization of the PON1 active site using modeling simulation, in relation to PON1 lactonase activity.

Abstract：

:Paraoxonase1 (PON1) is a HDL bound enzyme and many of the anti-atherogenic properties of HDL are attributed to PON1. The enzyme precise mechanism of protective action and its endogenous substrate remain elusive. PON1 hydrolyzes organophosphates, arylesters and lactones, whereas the lactones activity is assumed as the physio/pathological one. This study is aimed to predict the location of the PON1 active site within PON1 crystal structure, and the lactone structure suitability as PON1 ligand, by employing modeling techniques. Based on such calculations the ligands-PON1 interactions were characterized, and relating lactones rate of hydrolysis revealed an inverse correlation with the docking energy of the ligands-PON1 complex, and a direct correlation with the lactone side chain length. In conclusion, this study characterized the PON1 possible active site and proposes a tool which may make it possible to envisage the structure of potential endogenous and exogenous lactones such as the PON1 ligand.

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Tavori H,Khatib S,Aviram M,Vaya J

doi

10.1016/j.bmc.2008.06.008

subject

Has Abstract

pub_date

2008-08-01 00:00:00

pages

7504-9

issue

15

eissn

0968-0896

issn

1464-3391

pii

S0968-0896(08)00547-6

journal_volume

16

pub_type

杂志文章

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