I have a traditional medicine that cure ulcer, so as a organic chemist I wanna conduct qualitative and quantitative analysis on this medicine using instruments like FTIR,GC-MS, NMR and UV. and also toxicity using computational chemistry. What other test do you think I should do on this medicine?
You can also determine hypothetical ADME using computational methods .
ADME screening for traditional medicine for the treatment of ulcer
Testing toxicity via computational chemistry is a nice start, but you should test toxicity in real life as well (first in vitro, then in vivo).
Once you can proof your compound is pure and clearly identified, and non-toxic, you can compare its efficacy to other drugs and/or placebo.
Hi Lethiwe,
Since, you have traditional medicine, how many active pharmaceutical ingredient (API) present in the medicine preparation ? I will suggest you should figure out these API and use the different different structure prediction techniques. Once you know the structure computational study will be best choice to start with to perform the toxicity studies. You can use Toxmatch, Toxtree, admetSAR etc. If the results are promising then you should proceed with the in-vitro and in vivo studies since they are a bit expensive.
Are you planning for animal model ?
Cheers !!
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