ArticleMolecules (Basel, Switzerland)2021
Neurosteroids: Structure-Uptake Relationships and Computational Modeling of Organic Anion Transporting Polypeptides (OATP)1A2.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 9 citations in OpenAlex.
- Putative Modulation of OATP1A2 and P-gp Expression at the Blood-Brain Barrier by Nrf2-PXR: An Associative Hypothesis for Amyloid-β Transport in Alzheimer's Disease.International journal of molecular sciences · 2026Review
- A conserved salt bridge network stabilizes the hepatic organic anion transporters OATP1B1 and OATP1B3.The Journal of biological chemistry · 2026Article
- Structural Dynamics of OATP1A2 in Mediating Paclitaxel Transport Mechanism in Breast Cancer.Nanotheranostics · 2025Article
- Targeting Glial Cells by Organic Anion-Transporting Polypeptide 1C1 (OATP1C1)-Utilizing l-Thyroxine-Derived Prodrugs.Journal of medicinal chemistry · 2023Article
- Comparative Modelling of Organic Anion Transporting Polypeptides: Structural Insights and Comparison of Binding Modes.Molecules (Basel, Switzerland) · 2022Article
- Preparation, Characterization, and Evaluation of Liposomes Containing Oridonin fromMolecules (Basel, Switzerland) · 2022Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 2 countries.
Funding
Abstract
In this study, we investigated the delivery of synthetic neurosteroids into MCF-7 human breast adenocarcinoma cells via Organic Anionic Transporting Polypeptides (OATPs) (pH 7.4 and 5.5) to identify the structural components required for OATP-mediated cellular uptake and to get insight into brain drug delivery. Then, we identified structure-uptake relationships using in-house developed OATP1A2 homology model to predict binding sites and modes for the ligands. These binding modes were studied by molecular dynamics simulations to rationalize the experimental results. Our results show that carboxylic acid needs to be at least at 3 carbon-carbon bonds distance from amide bond at the C-3 position of the androstane skeleton and have an amino group to avoid efflux transport. Replacement of hydroxyl group at C-3 with any of the 3, 4, and 5-carbon chained terminal carboxylic groups improved the affinity. We attribute this to polar interactions between carboxylic acid and side-chains of Lys33 and Arg556. The additional amine group showed interactions with Glu172 and Glu200. Based on transporter capacities and efficacies, it could be speculated that the functionalization of acetyl group at the C-17 position of the steroidal skeleton might be explored further to enable OAT1A2-mediated delivery of neurosteroids into the cells and also across the blood-brain barrier.
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Registered trials
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