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Methoxyphenol derivatives as reversible inhibitors of myeloperoxidase as potential antiatherosclerotic agents.


ABSTRACT: Aim: To evaluate new chemical entities, based on ferulic acid scaffolds, as reversible myeloperoxidase inhibitors (MPOI). Methodology & results: In silico docking studies are performed with MPO protein as a target for several ferulic acid analogs followed by multiple in vitro assays to validate this approach. Two lead compounds 2a and 3 are identified with optimum docking and IC50 values: -7.95 kcal/mol, 0.9 ?M and -8.35 kcal/mol, 8.5 ?M, respectively. These MPOIs are able to inhibit oxidation of high-density lipoprotein and further promoted functionality of high-density lipoprotein. Conclusion: Lead analogs are potent MPOIs that exert specific effects on MPO-mediated oxidation as well as inflammatory pathways. It also acts as promoters of cholesterol efflux that sheds light on pharmacological approach in atherosclerosis treatment.

SUBMITTER: Jayaraj P 

PROVIDER: S-EPMC7333589 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature

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Methoxyphenol derivatives as reversible inhibitors of myeloperoxidase as potential antiatherosclerotic agents.

Jayaraj Premkumar P   Narasimhulu Chandrakala A CA   Maiseyeu Andrei A   Durairaj Rekha R   Rao Shashidhar S   Rajagopalan Sanjay S   Parthasarathy Sampath S   Desikan Rajagopal R  

Future medicinal chemistry 20191126 2


<b>Aim:</b> To evaluate new chemical entities, based on ferulic acid scaffolds, as reversible myeloperoxidase inhibitors (MPOI). <b>Methodology & results:</b><i>In silico</i> docking studies are performed with MPO protein as a target for several ferulic acid analogs followed by multiple <i>in vitro</i> assays to validate this approach. Two lead compounds <b>2a</b> and <b>3</b> are identified with optimum docking and IC<sub>50</sub> values: -7.95 kcal/mol, 0.9 μM and -8.35 kcal/mol, 8.5 μM, respe  ...[more]

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