Many medicines and carcinogens are detoxified by arylamine N-acetyltransferases, which are xenobiotic-metabolizing enzymes. It can bioactivate several recognised carcinogens by catalysing the N- or O-acetylation of different arylamine and heterocyclic amine substrates. The presence of NATs in the body has significant implications for an individual's vulnerability to drug-induced toxicity and malignancy. The goal of this work is to use AutoDock 4.0.1 software to analyse the affinity of computationally created coumarin derivatives on NAT2 and evaluate the interactions between the target compounds and the enzyme's amino acid residues. Molinspiration was used to investigate the molecular characteristics of created molecules. All compounds followed the Lipinski rule of five, indicating that they exhibit outstanding drug similarity qualities and are better suited for use as an orally administered medication. The pkCSM software was used to predict the pharmacokinetics of coumarin derivatives in this investigation. The ADMET attributes prediction findings revealed that all developed compounds have good metabolic properties and no evident toxicity. Among the proposed compounds, 3-dibutyl-7-hydroxy-4-oxo-2-chlrobenzyl -4H chromene -8-carbaldehyde (compound 5) had the highest binding energy (-9.08). These results indicate that the intended coumarin compounds are effective NAT2 inhibitors.
Author(s) Details
Shiny George
Department of Pharmaceutical Chemistry, Hindustan College of Pharmacy,
Kottayam, Kerala, India.
P. K. Sujith
Department of Pharmacology, Hindustan College of Pharmacy, Kottayam,
Kerala, India.
Meena Chandran
Department of Pharmaceutical Chemistry, St James College of Pharmaceutical
Sciences, Thrissur, Kerala, India.
Kumaran Santhalingam
Gensilico Biosolutions, Chengalpattu Dist, Tamilnadu, 600045, India.
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