Natural Products and Macromolecules

By employing, the semiempirical quantum mechanical method AMI, the molecular geometries of the arylalkanoic acids, indomethacin, naproxen, and ibuprofen, were optimized and their frontier orbital charge distributions assessed. Afterward, these molecular parameters were matched in order to recognize structure-activity relationships. Bearing in mind these evaluations. 

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As noted earlier, it is scienti cally valid to evaluate the safety of a natural mixture based on its chemical composition. Fundamentally, it is the interaction between one or more molecules in the natural product and macromolecules (proteins, enzymes, etc.) that yield the biological response, regardless of whether it is a desired functional effect such as a pleasing taste or a potential toxic effect such as liver necrosis. Many of the advertised bene cial properties of ephedra are based on the presence of the central nervous system stimulant ephedrine. So too, the gustatory and olfactory properties of coriander oil are, in part, based on the binding of linalool, benzyl benzoate, and other molecules to the appropriate receptors. It is these molecular interactions of chemical constituents that ultimately determine conditions of use. 

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