Protein kinases are among the most exploited targets in modern drug discovery due to key roles these enzymes play in human diseases including cancer. The in silico approach, an important part of rational design of protein kinase inhibitors, is founded on vast information about 3D structures of these enzymes. This review summarizes general structural features of the kinase inhibitors and the studies applied toward a large scale chemical database for virtual screening. Analyzed are the ways of validating the modern docking tools and their combinations with different scoring functions. In particular, we discuss the kinase flexibility as a reason for failures of the docking procedure. Finally, evidence is provided for the main patterns of kinase-inhibitor interactions and creation of the hinge-region-directed 2D filters.

Cerium dioxide nanoparticles (CeO2NPs) with a high value of ζ‐potential (≥30 mV) have been synthesized in reverse microemulsions and they are able to form the high‐stable aqueous suspension without any additional stabilizers. It has been shown that the interaction of such CeO2 NPs with transport proteins, such as BSA, affects their molecular conformation and biochemical activity. The observed changes in the UV‐absorbance spectrum and intrinsic fluorescence quenching of BSA molecule are indicative of the occurrence of structural changes caused by binding with the surface of CeO2NPs. Low affinity between BSA and CeO2 NPs has been confirmed by differential scanning calorimetry (DSC). Moreover, CeO2NPs can act as regenerative free‐radical scavengers, and their antioxidant activity depends on the concentration. The positive charge of CeO2NPs can be attributed to their low toxicity toward human malignant lymphocytes MT‐4 and breast cancer cells MCF‐7 however, the morphofunctional features of MCF‐7 cells interacting with CeO2NPs are indicative of the decrease in oncogenicity.

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This study is aimed to reveal morphological and functional changes in multipotent mesenchymal stromal cells (MSCs) isolated from the rat bone marrow after: (i) activation of Toll-like receptors (TLRs) with teichoic acid (TA), (ii) impact on epidermal growth factor (EGF) receptors with activator EGF or inhibitor Herceptin, and (iii) treatment with DNA intercalator Cisplatin. According to our results, TA and EGF cause an increase in the synthesis of glycosaminoglycans, c-Myc content, and protein in the MSC cytoplasm. It was observed that the cell population in G0 phase decreased and the cell population in G1 phase increased, when compared with control. At the same time, the cell population with a higher nuclear-cytoplasmic ratio (NCR) in S and G2 phases also increased. This indicates the manifestation of the MSC mesenchymal phenotype, exhibiting indirect metabolic signs of the regenerative potential increase. In other experiments, Herceptin was shown to suppress only the stemness signs of MSCs, while Cisplatin seriously affected cell viability in general, reducing synthetic and proliferative activities and causing cell morphology disturbances.

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