ArticleMolecular diversity2016
Computational predictive models for P-glycoprotein inhibition of in-house chalcone derivatives and drug-bank compounds.
Article in Molecular diversity, 2016. 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, 51 citations in OpenAlex.
- Pharmacological potential of natural chalcones: a recent studies and future perspective.Frontiers in pharmacology · 2025Review
- Identification of efflux pump inhibitors for Pseudomonas aeruginosa MexAB-OprM via ligand-based pharmacophores, 2D-QSAR, molecular docking, and molecular dynamics approaches.Molecular diversity · 2024Article
- Hybrid deep learning technique for COX-2 inhibition bioactivity detection against breast cancer disease.Biomedical engineering letters · 2024Article
- Natural Chalcones and Derivatives in Colon Cancer: Pre-Clinical Challenges and the Promise of Chalcone-Based Nanoparticles.Pharmaceutics · 2023Review
- Identification of small molecules as potential inhibitors of interleukin 6: a multi-computational investigation.Molecular diversity · 2023Article
- Discovery of small molecular inhibitors for interleukin-33/ST2 protein-protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations.Molecular diversity · 2022Article
- Article
- Chalcone Derivatives as Potential Inhibitors of P-Glycoprotein and NorA: AnBioMed research international · 2022Article
- Newly synthesised oxime and lactone derivatives fromRSC advances · 2021Article
- Styracifoline from the Vietnamese PlantACS omega · 2021Article
- On the Inhibitability of Natural Products Isolated fromMolecules (Basel, Switzerland) · 2021Article
- Chalcone Derivatives: Role in Anticancer Therapy.Biomolecules · 2021Review
- Screening of Natural Compounds as P-Glycoprotein Inhibitors against Multidrug Resistance.Biomedicines · 2021Article
- Isolation, semi-synthesis, docking-based prediction, and bioassay-based activity ofRSC advances · 2021Article
- A review on machine learning approaches and trends in drug discovery.Computational and structural biotechnology journal · 2021Review
- Synthesis, In Silico and In Vitro Evaluation of Some Flavone Derivatives for Acetylcholinesterase and BACE-1 Inhibitory Activity.Molecules (Basel, Switzerland) · 2020Article
- Synthesis, In Silico and In Vitro Evaluation for Acetylcholinesterase and BACE-1 Inhibitory Activity of SomeMolecules (Basel, Switzerland) · 2020Article
- Article
- Design of Curcumin and Flavonoid Derivatives with Acetylcholinesterase and Beta-Secretase Inhibitory Activities Using in Silico Approaches.Molecules (Basel, Switzerland) · 2020Article
- Evaluation of the Inhibitory Activities of COVID-19 ofChemistrySelect · 2020Article
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The human P-glycoprotein (P-gp) efflux pump is of great interest for medicinal chemists because of its important role in multidrug resistance (MDR). Because of the high polyspecificity as well as the unavailability of high-resolution X-ray crystal structures of this transmembrane protein, ligand-based, and structure-based approaches which were machine learning, homology modeling, and molecular docking were combined for this study. In ligand-based approach, individual two-dimensional quantitative structure-activity relationship models were developed using different machine learning algorithms and subsequently combined into the Ensemble model which showed good performance on both the diverse training set and the validation sets. The applicability domain and the prediction quality of the developed models were also judged using the state-of-the-art methods and tools. In our structure-based approach, the P-gp structure and its binding region were predicted for a docking study to determine possible interactions between the ligands and the receptor. Based on these in silico tools, hit compounds for reversing MDR were discovered from the in-house and DrugBank databases through virtual screening using prediction models and molecular docking in an attempt to restore cancer cell sensitivity to cytotoxic drugs.
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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.