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

Fullerene derivatives offer great scope for modification of the basic molecule, often called a buckyball. In recent years, they have been the subject of numerous studies, in particular in terms of their applications, including in solar cells. Here, the properties of four recently synthesized fullerene C60 derivatives were examined regarding their optical properties and the efficiency of the charge transfer process, both in fullerene derivatives themselves and in their heterojunctions with poly (3-hexylthiophene). Optical absorption, electron spin resonance (ESR), and time-resolved photoluminescence (TRPL) techniques were applied to study the synthesized molecules. It was shown that the absorption processes in fullerene derivatives are dominated by absorption of the fullerene cage and do not significantly depend on the type of the derivative. It was also found by ESR and TRPL studies that asymmetrical, dipole-like derivatives exhibit stronger light-induced charge transfer properties than their symmetrical counterparts. The observed inhomogeneous broadening of the ESR lines indicated a large disorder of all polymer–fullerene derivative blends. The density functional theory was applied to explain the results of the optical absorption experiments. Full article

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. Full article