Indirubin derivatives and analogues are a large group of compounds which are widely and successfully used in treatment of many cancer diseases. In particular, the ChEMBL474807 molecule, which has confirmed inhibiting abilities against CDK2 and GSK3B enzymes, can be included in this group. The immobilization of inhibitors with the use of nanocarriers is an often used strategy in creation of targeted therapies. Evaluations were made of the possibility of immobilizing ligand molecules on different types of nanocarrier, such as carbon nanotubes (CNT), functionalized fullerene C60
derivatives (FF_X), and functionalized cube rhombellanes, via the use of docking methods. All results were compared with a reference system, namely C60
fullerene. The realized calculations allowed indication of a group of compounds that exhibited significant binding affinity relative to the ligand molecule. Obtained data shows that structural modifications, such as those related to the addition of functional groups or changes of structure symmetry, realized in particular types of considered nanostructures, can contribute to increases of their binding capabilities. The analysis of all obtained nano complexes clearly shows that the dominant role in stabilization of such systems is played by stacking and hydrophobic interactions. The realized research allowed identification of potential nanostructures that, together with the ChEMBL474807 molecule, enable the creation of targeted therapy.
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