Dear All, In your opinion, what is the appropriate receptor and the corresponding active site for the docking of phenolic antioxidants ligands?
I am working on the antioxidant activity of phenolic compounds using DFT calculations, molecular docking, molecular dynamincs, ADMET and druglikeness properpties.
In your opinion, what is the appropriate receptor and the corresponding active site for the docking of phenolic antioxidants ligands ?
I am working on the antioxidant activity of phenolic compounds using DFT calculations, molecular docking, molecular dynamics, ADMET and drug-likeness properties.
Thank you in advance for your valuable responses.
Best Regards,
Dear Sidi,
My guess is that phenolic anti-oxidants do not act primarioly as anti-oxidants themselves, but activate PPAR receptors which set an anti-oxidant response in motion via NRF2. So, I would think along those lines.
All the best,
Hiskias
its hard to predict a single receptors for antioxidant docking purpose because of complexity and diversity of enzyme, receptors involved in physiological oxidation process. Currently, I will suggest hepatic CYP 450 unit as it is involved in production of several radicals.
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