ArticleAnti-cancer agents in medicinal chemistry2025
Computational Modelling Strategies for Exploring Triazolopyridazine PIM1 Kinase Inhibitors as Anticancer Agents.
Article in Anti-cancer agents in medicinal chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed, 6 citations in OpenAlex.
- Discovery of PIM-1 kinase inhibitors from marine natural products through machine learning and structure-based screening.Research in pharmaceutical sciences · 2026Article
- FromRSC advances · 2026Article
- Synergistic Warriors: Design and Synthesis of Dual-Acting Schiff-Based Threaded 1,2,3-Triazole Hybrids for Potent Antineoplastic and Anti-Mycobacterial Activities.Medicinal chemistry (Shariqah (United Arab Emirates)) · 2026Article
- Molecular dynamics directed neuroprotective activity of alcoholic extract of Garuga pinnata Roxb. in experimental rats.Journal of Ayurveda and integrative medicineArticle
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Authors and funding
7 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundPIM (Proviral Integration site for Moloney Murine Leukemia virus) kinases are members of the class of kinase family serine/threonine kinases, which play a crucial role in cancer development. As there is no drug in the market against PIM-1, kinase has transpired as a budding and captivating target for discovering new anticancer agents targeting PIM-1 kinase.
aimThe current research pondered the development of new PIM-1 kinase inhibitors by applying a ligand-based and structure-based drug discovery approach involving 3D QSAR, molecular docking, and dynamics simulation.
methodsIn this study, association allying the structural properties and biological activity was undertaken using 3DQSAR analysis. The 3D-QSAR model was generated with the help of 35 compounds from which the best model manifested an appreciated cross-validation coefficient (q
resultsThe molecular docking analysis demonstrated that the analogs under analysis occupied the active site of the PIM-1 kinase receptor and interactions with Lys67 in the catalytic region, Asp186 in the DFG motif, and Glu171 were noticed with numerous compounds. DISCUSSION: Furthermore, the molecular dynamics simulation study stated that the ligand portrayed strong conformational stability within the active site of PIM-1 kinase protein, forming two hydrogen bonds until 100 ns, respectively.
conclusionOverall outcomes of the study revealed that applications of the ligand-based drug discovery approach and structure-based drug discovery strategy conceivably applied to discovering new PIM-1 kinase inhibitors as anticancer agents.
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