Abstract
Dietary supplements, including those containing botanical ingredients and botanicalderived compounds, have been marketed to consumers globally for many decades. However, the legislative framework for such products remains inconsistent across jurisdictions internationally. A common problem, concerning these nutraceutical products, is deficient information and lack of data for assessing the hazards posed to human health. The main objective is to explore the use of in silico tools in a risk assessment context of nutraceutical product, to relate properties of the molecular structure to the toxic effect of the chemical substance, by using principles and methods of computational chemistry. Further consideration of the actual impact of adverse events arising from nutraceutical food supplement usage will be helpful in guiding such issue as a potential for misidentification, and adulteration of botanical supplements by pharmacologically active substances.
Highlights
Dietary supplements, including those containing botanical ingredients and botanicalderived compounds, have been marketed to consumers globally for many decades
The main objective of this review is to explore the use of in silico tools in a risk assessment context of nutraceutical products
Information contained into diverse datasets of nutraceutical product was searched with structure reactivity relationships (SARs) and quantitative structure-activity relationships (QSARs) methods
Summary
The assessment criteria for the nutraceutical products are generally similar between some country such as Australia, USA and Europe (EU). FDA even take an initiative to come out with a “Safety Testing Recommendation Matrix” that has been a good reference for business operations as it recommends a different combination of toxicology data based on the historical used of the ingredients to determine the possible toxicity of their products. This matrix helps the business operator in a way of reducing the cost and the hassle of conducting the toxicity study (Center for Drug Evaluation and Research (CDER) FDA, 2008).
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