Biological evaluation and molecular dynamics simulation of water-soluble fullerene derivative C₆₀[C(COOH)₂]₃

One of the most studied fullerene members, C₆₀, has a potential of application in various fields of biomedicine including reactive oxygen species (ROS) scavenging activity, inhibiting of tumours development, inactivating of viruses and bacteria, as well as elaboration of diagnostic and targeted drug delivery tools. However, the hydrophobicity of this molecule impedes its practical use, therefore the actuality of the research devoted to functionalisation of fullerenes leading to amphiphilic derivatives remains important. In this work, the water-soluble carboxylated fullerene derivative C₆₀[C(COOH)₂]₃ was studied. Extensive biomedical investigation of this compound, namely, the binding with human serum albumin (HSA), radical scavenging activity in the reaction with diphenylpicrylhydrazyl (DPPH) radical, photodynamic properties, cytotoxicity in human embryonic kidney (HEK293) cell line, erythrocytes' haemolysis, platelet aggregation, and genotoxicity in human peripheral mononuclear cells (PBMC) was conducted. Moreover, the dynamic and structural characteristics of C₆₀[C(COOH)₂]₃-H₂O binary system were obtained using molecular dynamic (MD) method, and size distribution of C₆₀[C(COOH)₂]₃ associates was measured.