P123 - Assessing the predictive performance of in silico generated binding parameters for various natural product constituents

Nguyen, James; Tian, Dandan; Tanna, Rakshit S.; Paine, Mary F.

doi:10.1016/j.dmpk.2020.04.124

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A Identification Of Precipitant Phytoconstituents1

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2021

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“…Experimental methods for measuring the extent of plasma protein binding or fraction unbound (f u ) rely on long-established techniques for separating bound and unbound drug (Rowland, 1980). Until further research validates novel methods for simulating protein binding behavior of NP constituents, determining f u experimentally is recommended based on data generated by the NaPDI Center (Nguyen et al, 2019). In brief, f u for multiple NP constituents (n = 14-17) in human liver microsomes (HLMs) and plasma was generated in silico using two modeling and simulation platforms (www.certara.com, v17; Simcyp and www.simulations-plus.com/software/gastroplus, v9.6; Gas-troPlus) and compared with experimentally determined values.…”

Section: A Identification Of Precipitant Phytoconstituentsmentioning

confidence: 99%