New roxadustat amino acid drug conjugation derivatives: molecular docking, molecular dynamics simulation and in vitro assay

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Key Points

The aim is to design novel amino acid drug conjugates of roxadustat for the inhibition of the PHD enzyme.
Designed and synthesized a series of amino acid drug conjugates of roxadustat.
Conducted molecular docking and molecular dynamics simulations.
Performed in vitro assays to evaluate the efficacy of the conjugates.
The new drug conjugates showed significant inhibition of PHD enzyme activity.
Molecular docking results indicated strong binding affinity to the PHD enzyme.
In vitro assays demonstrated enhanced efficacy compared to traditional forms of roxadustat.

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The study designs novel roxadustat drug conjugates to inhibit PHD enzyme activity, suggesting new therapeutic options.

In this study, a series of novel amino acid drug conjugates (ADCs) of roxadustat were designed to inhibit the prolyl hydroxylase domain (PHD) enzyme.

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Samadi et al. (2026) studied this question.

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