As we know, an essential oil is a mixture of components playing a pivot role in various domains.
I'm carrying out the antioxidant activity using in vitro tests.
Before doing this task, can we predict the activity of my essential oil only from the compounds found in my sample?
Is there any software to make a theoretical study?
Dear Alexander, yes you can do a computer simulation to predict the antioxydant activity from the chemical profile. You can use the molecular docking technique, but i advice you not to do, it ll take you time and its generally used to the single molecule to protein interaction, in your case, I advice you to check the monte carlo method, briefly, on CORAL software, import the lead compounds of your extract in SMILE format, then use the QSAR model to predict the antioxidant activity of your extract. dont forget it will be an estimation, and the in-vitro test may be was different, i advice you to check the attached ressource.
best regards.
Can done by molecular docking using computer program but it will take long time
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