ArticleMolecules (Basel, Switzerland)2022
Deep Learning and Structure-Based Virtual Screening for Drug Discovery against NEK7: A Novel Target for the Treatment of Cancer.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
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Who cites it
29 citing papers in PubMed.
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- A Comprehensive Study Utilizing QSAR, Virtual Screening, Molecular Docking, Molecular Dynamics, and MM/GBSA Analyses Reveals Natural Diterpenoids as Promising Caspase-1 Inhibitors.Molecules (Basel, Switzerland) · 2026Article
- Deep learning-driven discovery of anti-metastatic phytochemicals targeting MMP-1 in breast cancer via advanced contrastive learning and structural attention.Molecular diversity · 2026Article
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- AI-driven peptide discovery for endometrial cancer: deep generative modeling and molecular simulation in the big data era.Journal of computer-aided molecular design · 2026Article
- A Systematic Review of Drug-Related InteractionsUtilizing Deep Learning and LLMs for Prediction and Mitigation.ACS omega · 2025Review
- Computational Evaluation of Potential c-Abl Kinase Inhibitors for Parkinson's Disease: QSAR, Docking, Bioisosteric Replacement, ADMET, and MD Simulations.Applied biochemistry and biotechnology · 2025Article
- Identification of novel DYRK1A inhibitors as treatment options for alzheimer's disease through comprehensive in silico approaches.Scientific reports · 2025Article
- Unveiling Novel Arginase Inhibitors for Cutaneous Leishmaniasis Using Drug Repurposing and Virtual Screening Approaches.Journal of cellular biochemistry · 2025Article
- Discovery of novel DdlA inhibitors in multidrug-resistant Pseudomonas aeruginosa using virtual screening, molecular docking, and dynamics simulations.Scientific reports · 2025Article
- Medicinal Phytocompounds as Potential Inhibitors of p300-HIF1α Interaction: A Structure-Based Screening and Molecular Dynamics Simulation Study.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Targeting NEK Kinases in Gastrointestinal Cancers: Insights into Gene Expression, Function, and Inhibitors.International journal of molecular sciences · 2025Review
- Deep learning-based discovery of compounds for blood pressure lowering effects.Scientific reports · 2025Article
- Computational advances in the design and discovery of artemis inhibitors for radiosensitization in cancer therapy.Frontiers in chemistry · 2025Article
- Discovery of highly potent and novel LSD1 inhibitors for the treatment of acute myeloid leukemia: structure-based virtual screening, molecular dynamics simulation, and biological evaluation.Frontiers in pharmacology · 2025Article
- An Integrative Computational Approach for the Identification of C-Abl Kinase Inhibitors from Anti-Parkinson Plant-Derived Bioactive.Medicinal chemistry (Shariqah (United Arab Emirates)) · 2025Article
- Investigation of 3-Phenylcoumarin Derivatives as Potential Multi-target Inhibitors for Human Cholinesterases and Monoamine oxidases: A Computational Approach.Applied biochemistry and biotechnology · 2024Article
- An Integrated Computational Approaches for Designing of Potential Piperidine based Inhibitors of Alzheimer Disease by Targeting Cholinesterase and Monoamine Oxidases Isoenzymes.Applied biochemistry and biotechnology · 2024Article
- From Deep Learning to the Discovery of Promising VEGFR-2 Inhibitors.ChemMedChem · 2024Article
Corrections and comments
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Authors and funding
10 authors.
Funding
Abstract
NIMA-related kinase7 (NEK7) plays a multifunctional role in cell division and NLRP3 inflammasone activation. A typical expression or any mutation in the genetic makeup of NEK7 leads to the development of cancer malignancies and fatal inflammatory disease, i.e., breast cancer, non-small cell lung cancer, gout, rheumatoid arthritis, and liver cirrhosis. Therefore, NEK7 is a promising target for drug development against various cancer malignancies. The combination of drug repurposing and structure-based virtual screening of large libraries of compounds has dramatically improved the development of anticancer drugs. The current study focused on the virtual screening of 1200 benzene sulphonamide derivatives retrieved from the PubChem database by selecting and docking validation of the crystal structure of NEK7 protein (PDB ID: 2WQN). The compounds library was subjected to virtual screening using Auto Dock Vina. The binding energies of screened compounds were compared to standard Dabrafenib. In particular, compound
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