ArticleBiomedicines2021
Screening of Natural Compounds as P-Glycoprotein Inhibitors against Multidrug Resistance.
Article in Biomedicines, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed, 46 citations in OpenAlex.
- Mapping the inhibition landscape of P-glycoprotein via conformational ensemble docking.Scientific reports · 2026Article
- Targeted Anti-Inflammatory Effects of Chloramphenicol via TLR4 Inhibition in Postoperative Hemorrhoid Treatment: A Clinico- Computational Cohort Study.Current medicinal chemistry · 2026Article
- In Silico ADME Methods Used in the Evaluation of Natural Products.Pharmaceutics · 2025Review
- Selective Inhibition of the ABCG2 Transporter by Primaquine Derivatives Reverses the Multidrug Resistance of Tumor Cells.International journal of molecular sciences · 2025Article
- Acridine-Based Chalcone 1C and ABC Transporters.International journal of molecular sciences · 2025Article
- Unlocking the Rich Potential of a Soft Gel-Cream Enriched with Royal Jelly for Topical Use.Gels (Basel, Switzerland) · 2025Article
- Synthesis and application of diazenyl sulfonamide-based schiff bases as potential BRCA2 active inhibitors against MCF-7 breast cancer cell line.Scientific reports · 2025Article
- Immunoinformatics-driven design and computational analysis of a multiepitope vaccine targeting uropathogenicIn silico pharmacology · 2025Article
- Integrating protein interaction and pathway crosstalk network reveals a promising therapeutic approach for psoriasis through apoptosis induction.Scientific reports · 2024Article
- Computational evaluation of efflux pump homologues and lignans as potent inhibitors against multidrug-resistant Salmonella typhi.PloS one · 2024Article
- Article
- Anticancer Potential of Flavonoids: An Overview with an Emphasis on Tangeretin.Pharmaceuticals (Basel, Switzerland) · 2023Review
- DSF inactivator RpfB homologous FadD upregulated in Bradyrhizobium japonicum under iron limiting conditions.Scientific reports · 2023Article
- Potential antiviral activities of chrysin against hepatitis B virus.Gut pathogens · 2023Article
- Recent Advances on P-Glycoprotein (ABCB1) Transporter Modelling with In Silico Methods.International journal of molecular sciences · 2022Review
- Phytol and Heptacosane Are Possible Tools to Overcome Multidrug Resistance in an In Vitro Model of Acute Myeloid Leukemia.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Article
- Flavonoids as Inhibitors of Bacterial Efflux Pumps.Molecules (Basel, Switzerland) · 2021Review
- Drug Transporters in the Kidney: Perspectives on Species Differences, Disease Status, and Molecular Docking.Frontiers in pharmacology · 2021Review
- Scaffold Searching of FDA and EMA-Approved Drugs Identifies Lead Candidates for Drug Repurposing in Alzheimer's Disease.Frontiers in chemistry · 2021Article
Corrections and comments
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Authors and funding
6 authors at 1 institution in 1 country.
Funding
Abstract
Multidrug resistance (MDR) is a common problem when fighting cancer with chemotherapy. P-glycoprotein (P-gp, or MDR1) is an active pump responsible for the efflux of xenobiotics out of the cell, including anti-cancer drugs. It is a validated target against MDR. No crystal structure of the human P-gp is available to date, and only recently several cryo-EM structures have been solved. In this paper, we present a comprehensive computational approach that includes constructing the full-length three-dimensional structure of the human P-gp and its refinement using molecular dynamics. We assessed its flexibility and conformational diversity, compiling a dynamical ensemble that was used to dock a set of lignan compounds, previously reported as active P-gp inhibitors, and disclose their binding modes. Based on the statistical analysis of the docking results, we selected a system for performing the structure-based virtual screening of new potential P-gp inhibitors. We tested the method on a library of 87 natural flavonoids described in the literature, and 10 of those were experimentally assayed. The results reproduced the theoretical predictions only partially due to various possible factors. However, at least two of the predicted natural flavonoids were demonstrated to be effective P-gp inhibitors. They were able to increase the accumulation of doxorubicin inside the human promyelocytic leukemia HL60/MDR cells overexpressing P-gp and potentiate the antiproliferative activity of this anti-cancer drug.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.