A Computational Study of the Immobilization of New 5-Nitroisatine Derivatives with the Use of C60-Based Functionalized Nanocarriers

Isatin-based compounds are a large group of drugs used as competitive inhibitors ATP. The 5-nitroisatin derivatives studied in this work the CDK2 enzyme, which can be development new anti-cancer therapies. One basic activities that often allows for an increase biological activity while reducing undesirable effects associated with toxicity medicinal substances is immobilization based on carriers. In work, fifty nanocarriers derived from C60 fullerene, containing bound phenyl ring their surfaces, were process isatin derivatives. Based flexible docking methods, binding capacities under consideration determined using wide range symmetric and asymmetric modifications ring, providing various types interactions. data collected each tested drugs, including affinity structure stability complexes, best candidates selected terms type substituent modified nanoparticle its location. Among systems highest dominant complexes created by functionalized fullerenes substituents symmetrical location, such R2-R6 R3-R5. data, high potential use targeted therapies drugs.