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Computational analysis of eugenol inhibitory activity in lipoxygenase and cyclooxygenase pathways
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Computational analysis of eugenol inhibitory activity in lipoxygenase and cyclooxygenase pathways
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Journal Article
Computational analysis of eugenol inhibitory activity in lipoxygenase and cyclooxygenase pathways
2020
Overview
Chronic inflammation is triggered by numerous diseases such as osteoarthritis, Crohn's disease and cancer. The control of the pro-inflammatory process can prevent, mitigate and/or inhibit the evolution of these diseases. Therefore, anti-inflammatory drugs have been studied as possible compounds to act in these diseases. This paper proposes a computational analysis of eugenol in relation to aspirin and diclofenac and analyzing the ADMET profile and interactions with COX-2 and 5-LOX enzymes, important enzymes in the signaling pathway of pro-inflammatory processes. Through the analysis of ADMET in silico, it was found that the pharmacokinetic results of eugenol are similar to NSAIDs, such as diclofenac and aspirin. Bioinformatics analysis using coupling tests showed that eugenol can bind to COX-2 and 5-LOX. These results corroborate with different findings in the literature that demonstrate anti-inflammatory activity with less gastric irritation, bleeding and ulcerogenic side effects of eugenol. The results of bioinformatics reinforce studies that try to propose eugenol as an anti-inflammatory compound that can act in the COX-2/5-LOX pathways, replacing some NSAIDs in different diseases.
Publisher
Nature Publishing Group UK,Nature Publishing Group
Subject
/ Anti-Infective Agents - chemistry
/ Anti-Infective Agents - metabolism
/ Anti-Inflammatory Agents - chemistry
/ Anti-Inflammatory Agents - metabolism
/ Anti-Inflammatory Agents, Non-Steroidal - chemistry
/ Anti-Inflammatory Agents, Non-Steroidal - metabolism
/ Aspirin
/ Computational Biology - methods
/ Cyclooxygenase 1 - chemistry
/ Cyclooxygenase 1 - metabolism
/ Cyclooxygenase 2 - chemistry
/ Cyclooxygenase 2 - metabolism
/ Cyclooxygenase 2 Inhibitors - metabolism
/ Enzymes
/ Eugenol
/ Humanities and Social Sciences
/ Humans
/ Lipoxygenase Inhibitors - metabolism
/ Molecular Docking Simulation
/ Nonsteroidal anti-inflammatory drugs
/ Science
