ArticleBioinformation2016
Molecular modeling and docking of small molecule inhibitors against NEK2.
Article in Bioinformation, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- IntegratedACS pharmacology & translational science · 2026Article
- Cheminformatics and Machine Learning-Driven QSAR Analysis of SPHK2 Inhibitors for Anticancer Drug Design.Current medicinal chemistry · 2026Article
- Determination of bioactive and anti-inflammatory molecules of Thymbra spicata L. from Mardin by GC-MS and LC-Orbitrap HRMS: a DFT, molecular docking, ADMET, biological target and activity study.BMC complementary medicine and therapies · 2025Article
- Heteroaryl-Capped Hydroxamic Acid Derivatives with Varied Linkers: Synthesis and Anticancer Evaluation with Various Apoptosis Analyses in Breast Cancer Cells, Including Docking, Simulation, DFT, and ADMET Studies.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Pyrrolopyrimidines: Design, Synthesis and Antitumor Properties of Novel Tricyclic Pyrrolo [2,3-Molecules (Basel, Switzerland) · 2025Article
- Exploring the potential of Fargesin fromFuture science OA · 2024Article
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- Computational Insights into the Interaction of Pinostrobin with Bcl-2 Family Proteins: A Molecular Docking Analysis.Asian Pacific journal of cancer prevention : APJCP · 2024Article
- Development of pharmacophore models for AcrB protein and the identification of potential adjuvant candidates for overcoming efflux-mediated colistin resistance.RSC medicinal chemistry · 2024Article
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- Fisetin 8-C-glucoside as entry inhibitor in SARS CoV-2 infection: molecular modelling study.Journal of biomolecular structure & dynamics · 2022Article
- Identification of Potential Inhibitors of MurD Enzyme ofMolecules (Basel, Switzerland) · 2021Article
- Toxicity of Bioactive Molecule Andrographolide againstMolecules (Basel, Switzerland) · 2021Article
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- From genomes to molecular dynamics - A bottom up approach in extrication of SARS CoV-2 main protease inhibitors.Computational toxicology (Amsterdam, Netherlands) · 2021Article
- Identification of immucillin analogue natural compounds to inhibitIn silico pharmacology · 2021Article
- Checking NEKs: Overcoming a Bottleneck in Human Diseases.Molecules (Basel, Switzerland) · 2020Review
- Exploring the Antihyperglycemic Chemical Composition and Mechanisms of Tea Using Molecular Docking.Evidence-based complementary and alternative medicine : eCAM · 2020Article
- The interaction of alpha-mangostin and its derivatives against main protease enzyme in COVID-19 usingJournal of advanced pharmaceutical technology & researchArticle
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Aberrant expression of NEK2 (NIMA-related kinase 2) is indicated in a wide variety of human cancers. NEK2 is highly correlated to multi drug resistance by activating drug efflux activity. Identification of new small molecule inhibitors targeted against NEK2 therefore, facilitates to increase drug sensitivity of cancer cells, by stabilizing drug influx and minimizes the dose of therapeutic drug. Our work investigates to screen for optimal small molecule inhibitors against NEK2. In this study, we used a computational approach by modeling NEK2 protein using I-TASSER (Iterative Threading ASSEmbly Refinement) software. The modeled structure was subjected to protein preparation wizard; to add hydrogens and to optimize the protonation states of His, Gln and Asn residues. Active site of the modeled protein was identified using SiteMap tool of Schrodinger package. We further carried out docking studies by means of Glide, with various ligands downloaded from EDULISS database. Based on glide score, potential ligands were screened and their interaction with NEK2 was identified. The best hits were further screened for Lipinski's rule for drug-likeliness, bioactivity scoring and ADME properties. Thus, we report two (didemethylchlorpromazine and 2-[5-fluoro-1Hindol- 3-yl] propan-1-amine) compounds that have successfully satisfied all in silico parameters, necessitating further in vitro and in vivo studies.
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Registered trials
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