The immobilization of oxindole derivatives using new designed functionalized C60 nanomolecules

Abstract

Indirubin and its analogs such as oxindole derivatives are well known as competitive inhibitors of cyclin-dependent kinase 2 (CDK2) and play an important role in the creation of therapies in many cancer diseases. Recent research, in order to increase efficiency, is aimed at creating targeted therapy, which is often based on the immobilization of drugs on the surface of nanocarriers. In this work, two oxindole derivatives were used to test the binding capabilities of newly in silico designed C60 fullerene derivatives. Seventy functionalized nanostructures were created by the addition of amino acid substituents to the single phenyl ring attached to the fullerene surface. Realized calculations, based on flexible docking methods, allowed for obtaining energetic characteristics and structural aspects of complexes created by nanomolecules with considered ligands. Analysis of obtained complexes shows that symmetric substitution to position R3 and R5 allows obtaining fullerene derivatives exhibiting the highest binding capabilities, while the lowest ones are the effect of asymmetric substitution (R2; R4). Obtained values clearly allowed to select a group of substituents and substitution sites that provide the most stable complexes which can be used to create new nanocarriers for the group of drugs under consideration.