In our recent work we have used FIC values to find the best species against a particular disease. We have docked the bioactive phytochemicals of that particular plant against specific receptor of that particular disease and that showed high binding affinities which is suggestive of the reliability of the traditional knowledge to design potential lead candidates. Now we want to show molecular reactivity of some phytocomponds of that particular plant to find some correlations between binding affinity and molecular reactivity. Is it okay to estimate band energy gap between the HOMO LUMO stage and based on that to draw a conclusion in our ethnobotany paper?? Please suggest. Thanks.
We are merging plant taxonomy with computational chemistry.
Of course you may use those values as long as you keep yourself and your readers aware of the limitations of the method. In the best case someone has studied similar systems and you can draw a conclusion what the typical offset between the theoretical HOMO-LUMO values and the experimental band gaps would be.
Yes it is true , see the gap between calculation and experimental band gap.
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