Abstract
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.
Highlights
Indirubin is a natural compound which can be found as a component of natural indigo, and for many years has been well known as an ingredient used in many traditional medicine methods.Its applications are numerous and related to its pharmacological potential, manifesting through anti-inflammatory [1], antitumor [2,3], antiangiogenic [4], and neuroprotective [5] effects
All results were compared with a reference system, namely C60 fullerene
Indirubin and its derivatives or analogues are well known as competitive ATP inhibitors; such inhibiting potential has been confirmed in the case of cyclin-dependent kinases (CDK) and glycogen synthase kinase 3 (GSK3) [6,7], and contributed to the development of promising drugs for diabetes, inflammation, cancer, and neurodegeneration [5,8,9,10,11]
Summary
Indirubin is a natural compound which can be found as a component of natural indigo, and for many years has been well known as an ingredient used in many traditional medicine methods. The systems characteristic structure these up graphene sheets, and large surfaces consisting of aromatic could exhibit highofaffinity nanosystems is created ligand by rolling up graphene sheets, and such large surfaces of aromatic toward the considered molecule that exhibiting significant activity in consisting stacking interactions. The last interesting group of nanocarriers are the cube rhombellane of a molecule core and a second shell created by eight modules connected with the structure by three (Cube-rbl) homeomorphs, consisting of a molecule core andofa such second shell created by by eight modules chemical bonds, e.g., ester or amide [30,31,32,33]. The active evaluation of ligand moleculerings affinity cyclohexane derivatives and ester or amide groups. The evaluation of ligand molecule affinity relative to all proposed nanocarriers can contribute to the creation of effective targeted therapy.
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