In Silico & In Vitro Evaluation of Biokinetics and Hepatotoxicity of Botanical Constituents

Please join us for an upcoming webinar, organized by the Botanical Safety Consortium:

Presenter: Dr. Yitong Liu, Center for Food Safety and Applied Nutrition, Food and Drug Administration

Abstract: The use of botanicals as traditional medicines and herbal dietary supplements continues to grow. Along with the broad use, hepatotoxicity has been associated with certain botanicals, such as comfrey (Symphytum officinale), fo-ti (Polygonum multiflorum), and kratom (Mitragyna speciosa). Since botanicals contain complex mixtures of numerous phytochemical constituents, assessing their safety remains challenging. New approach methodologies (NAMs), including in silico modeling and in vitro testing, are becoming promising tools to screen for toxicity and fill data gaps for supporting botanical safety assessment. Here, in silico modeling (quantitative structure-activity relationship, QSAR; physiologically based pharmacokinetic, PBPK), and in vitro testing (e.g., cytotoxicity in cell models; clearance assay in primary human hepatocytes) were both used to evaluate the biokinetics and hepatotoxicity of botanical constituents, such as anthraquinones in fo-ti and cannabinoids in hemp. These in silico and in vitro results agreed well with available literature reports on botanical constituents and could be used to guide further testing to ensure the safe use of botanical products.