ArticleMolecular diversity2022
Naturally occurring plant-based anticancerous candidates as prospective ABCG2 inhibitors: an in silico drug discovery study.
Article in Molecular diversity, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
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Who cites it
12 citing papers in PubMed, 23 citations in OpenAlex.
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- Anti-arthritic potential of linalool: in vitro, in vivo, and in silico mechanistic insights for safer therapeutic applications.Naunyn-Schmiedeberg's archives of pharmacology · 2025Article
- In Silico ADME Methods Used in the Evaluation of Natural Products.Pharmaceutics · 2025Review
- Tangeretin Improves the Memory of Swiss Mice, Suggesting Potential Molecular Interventions Through Animal Behavior Assessments and In Silico Studies.Brain and behavior · 2025Article
- In-silico evaluation of diffractaic acid as novel anti-diabetic inhibitor against dipeptidyl peptidase IV enzyme.In silico pharmacology · 2025Article
- Assessment of Quercetin Antiemetic Properties: In Vivo and In Silico Investigations on Receptor Binding Affinity and Synergistic Effects.Plants (Basel, Switzerland) · 2023Article
- Anxiolytic-Pharmaceuticals (Basel, Switzerland) · 2023Article
- In-Silico Mining of the Toxins Database (T3DB) towards Hunting Prospective Candidates as ABCB1 Inhibitors: Integrated Molecular Docking and Lipid Bilayer-Enhanced Molecular Dynamics Study.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Modulatory effects of phytol on the antiemetic property of domperidone, possibly through the D3 Biotech · 2023Article
- Chetomin, a SARS-CoV-2 3C-like Protease (3CLViruses · 2023Article
- Article
- Exploring Natural Product Activity and Species Source Candidates for Hunting ABCB1 Transporter Inhibitors: An In Silico Drug Discovery Study.Molecules (Basel, Switzerland) · 2022Article
Corrections and comments
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Authors and funding
12 authors at 9 institutions in 4 countries.
Funding
Abstract
ATP-binding cassette transporter G2 (ABCG2) is an efflux transporter related to the clinical multidrug resistance (MDR) phenomenon. Identifying ABCG2 inhibitors could help discover extraordinary curative strategies for carcinoma remediation. Hitherto, there is no medication drug inhibiting ABCG2 transporter, notwithstanding that a considerable number of drugs have been submitted to clinical-trial and investigational phases. In the search for unprecedented chemical compounds that could inhibit the ABCG2 transporter, an in silico screening was conducted on the Naturally Occurring Plant-based Anticancer Compound-Activity-Target (NPACT) database containing 1574 compounds. Inhibitor-ABCG2 binding affinities were estimated based on molecular docking and molecular minimization (MM) calculations and compared to a co-crystallized inhibitor (BWQ) acting as a reference inhibitor. Molecular dynamics (MD) simulations pursued by molecular mechanics-generalized Born surface area (MM-GBSA) binding energy estimations were further executed for compounds with MM-GBSA//MM binding energies lower than BWQ (calc. - 60.5 kcal/mol). NPACT00968 and NPACT01545 demonstrated auspicious inhibitory activities according to binding affinities (ΔG
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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.