ArticleJournal of molecular modeling2020
Selected arylsulphonyl pyrazole derivatives as potential Chk1 kinase ligands-computational investigations.
Article in Journal of molecular modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 8 citations in OpenAlex.
- Telomerase inhibitors - TMPyP4, BIBR 1532 and imetelstat - alter the adhesion potential of breast cancer MCF7 and MDA-MB-231 cells that leads to impaired ability to form spheroids.Cell adhesion & migration · 2025Article
- Design, Synthesis, and Anticancer Activity of Novel 3,6-Diunsaturated 2,5-Diketopiperazines.Marine drugs · 2023Article
- Controlling the Polymorphism of Indomethacin with Poloxamer 407 in a Gas Antisolvent Crystallization Process.ACS omega · 2022Article
- In Silico Identification of Promising New Pyrazole Derivative-Based Small Molecules for Modulating CRMP2, C-RAF, CYP17, VEGFR, C-KIT, and HDAC-Application towards Cancer Therapeutics.Current issues in molecular biology · 2022Article
- Oleanolic Acid's Semisynthetic Derivatives HIMOXOL and Br-HIMOLID Show Proautophagic Potential and Inhibit Migration of HER2-Positive Breast Cancer Cells In Vitro.International journal of molecular sciences · 2021Article
- Theoretical Investigations on Interactions of Arylsulphonyl Indazole Derivatives as Potential Ligands of VEGFR2 Kinase.International journal of molecular sciences · 2020Article
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
Abstract
Protein kinases control diversity of biochemical processes in human organism. Checkpoint 1 kinase (Chk1) is an important element of the checkpoint signalling pathways and is responsible for DNA damage repair. Hence, this kinase plays an essential role in cancer cells survival and has become an important target for anticancer agents. Our previous investigations showed that some arylsulphonyl indazole derivatives displayed anticancer effect in vitro. In the present study, in order to verify possibility of interactions of pyrazole and indazole derivatives with Chk1, we focused on the docking of selected tosyl derivatives of indazole and condensed pyrazole 1-7 to the Chk1 pocket, analysis of interactions involving optimized ligand-protein system using DFT formalism, and estimation of the interaction enthalpy of the ligand-protein complex by applying the PM7 method. The estimation of binding affinity seems to indicate that the indazole 5-substituted with 3,5-dimethylpyrazole 4 and condensed pyrazoloquinoline derivative 7 fit the best to the Chk1-binding pocket. The values of the energy of interaction, i.e. the enthalpy change (ΔH
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