Physiologically based pharmacokinetic (PBPK) simulations and modeling of botanical constituents

Authors: Lawless M, Lumen A, Miao L, Embry M, Mitchell C, Liu M
Conference: SOT
Keywords: botanicals, HTPK, in silico, PBPK models, PK profile
Software: ADMET Predictor®
Division: Simulations Plus

Introduction

Botanicals have broad use as traditional medicines, natural health products, and dietary supplements around the world. Due to the complexity and variability in chemical constituents, safety testing for botanicals is challenging. The Botanical Safety Consortium, created to address this challenge, is a partnership among industry, academia, and government experts to promote new approach methodologies, such as in silico modeling, to enhance the botanical safety toolkit. Here, high-throughput pharmacokinetic (HTPK) simulations were used to predict pharmacokinetic (PK) properties of 211 constituents in 13 botanicals. Additionally, PBPK models were created to mimic in vivo PK profiles of constituents in Ashwagandha, Goldenseal, and Yohimbe.

By Michael Lawless, Annie Lumen, Miao Li,  Michelle Embry, Connie Mitchell, and Yitong Liu

Presented at SOT 61st Annual Meeting and ToxExpo March 27-31, 2022