Abstract
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.
Highlights
Chronic inflammation is triggered by numerous diseases such as osteoarthritis, Crohn’s disease and cancer
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
Compared to the Non-steroidal anti-inflammatory drugs (NSAIDs), from the druglikeness in silico studies performed (Table 2), eugenol was observed, exposed to drug dispensers, because they were in accordance with the criteria of noncompliance with CMC rule, Rule of Five, and the leadlike rule, it may be in accordance with these indices to be qualified as druglikeness compound[56,57,58,59,60,61,62,63]
Summary
Chronic inflammation is triggered by numerous diseases such as osteoarthritis, Crohn’s disease and cancer. Aliphenols such as eugenol have been reported as inhibitors of proinflammatory mediators such as, interleukins IL-1 β and IL-6, tumor necrosis factor alpha (TNF-α) and prostaglandin E2 (PGE2), inducible expression of oxide nitric synthase (iNOS) and expression of cyclooxygenase-2 (COX-2), nuclear factor kappa B (NF-κB), leukotriene C4 and 5-lipoxygenase (5-LOX)[9,10,11,12] Numerous diseases such as osteoarthritis, Crohn’s disease, colon cancer, breast cancer and prostate cancer are associated with the progression of chronic inflammation with activation of pro inflammatory mediators such as interleukins and intracellular enzymes such as COX and L OX12–22. The catalytic activity of 5-LOX is regulated through multiple mechanisms, including C a2+ targeted membrane binding and phosphorylation at specific serine residues[27,33]
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