Article 2022 · 21 citations

Methyl benzoate derivatives: in vitro Paraoxonase 1 inhibition and in silico studies

Korkmaz, Isil Nihan, Turkes, Cuneyt, Demir, Yeliz, Ozdemir, Hasan, Beydemir, Sukru

Abstract

Paraoxonase 1 (PON1) can metabolize some compounds such as aromatic carboxylic acid and unsaturated aliphatic esters, arylesters, cyclic carbonate, plucuronide drugs, some carbamate insecticide classes, nerve gases, and lactone compounds. Methyl benzoate has recently been shown to display potent toxicity against several insect species. In the current study, we aimed to investigate the effect of the methyl benzoate compounds (1-17) on PON1 activity. Methyl benzoate compounds inhibited PON1 with K-I values ranging from 25.10 +/- 4.73 to 502.10 +/- 64.72 mu M. Compound 10 (methyl 4-amino-2-bromo benzoate) showed the best inhibition (K-I = 25.10 +/- 4.73 mu M). Furthermore, using the ADME-Tox, Glide XP, and MM-GBSA tools of the Schrodinger Suite 2021-4, a complete ligand-receptor interaction prediction was performed to characterize the methyl benzoates (1-17), probable binding modalities versus the PON1.

Keywords

ADME-Tox in silico study methyl benzoate molecular docking paraoxonase CALCIUM-CHANNEL BLOCKERS HUMAN SERUM PARAOXONASE-1 CARBONIC-ANHYDRASE ACCURATE DOCKING PON1 GLIDE ACETYLCHOLINESTERASE HYDROCHLORIDE PREDICTION ENZYMES

WoS Categories

Biochemistry & Molecular Biology Toxicology

Sustainable Development Goals

Good Health and Well-being

Citation

Journal: JOURNAL OF BIOCHEMICAL AND MOLECULAR TOXICOLOGY
Year: 2022
Volume: 36
Issue: 10
ISSN: 1095-6670
eISSN: 1099-0461
DOI: 10.1002/jbt.23152
WoS UID: WOS:000811565500001

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