QSAR study of dual cyclooxygenase and 5-lipoxygenase inhibitors 2,6-Di-tert-butylphenol (cas 128-39-2) derivatives

Add time:09/28/2019    Source:infona.pl

The dual or selective ability of 24 derived mono- and 2,6-Di-tert-butylphenol (cas 128-39-2)s (DTBP) to act as inhibitors of cyclooxygenase (COX) and/or 5-lipoxygenase (LOX) enzymes is investigated. Firstly, we explored the conformational variability of the compounds. It is found that dual inhibitors can adopt four minimum energy conformations: cis or trans, depending on the orientation of the carbonyl oxygen atom (localized in the para position) relative to the hydroxyl hydrogen, and α or β, depending on whether the carbonyl oxygen is below or above the phenyl plane. The possible bioactive conformations are selected by molecular superimposition to the optimised structure of tebufelone, a dual inhibitor in the clinical trial phase. From this selected conformation, different molecular parameters were calculated and correlated with both COX/LOX inhibitory activities. The MEP and GRID maps for different probes (hydrogen bond donor/acceptor, hydrophobic and ferric/ferrous interaction areas) are represented and discussed. The results point out the importance of the hydrogen donation and the hydrophobic properties in the COX inhibition whereas, for LOX inhibition, a redox mechanism might be involved. Finally, the predictive ability of the proposed QSAR equations is tested analysing a set of selective COX or LOX inhibitors.

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