Interpretation into the reactivity and DFT computational study towards investigating Clofarabine anticancer drug adsorption on C₂₄ fullerene

With growing interest, a large number of researches have been conducted on carbon-based materials. However their uses are limited due to comprehensive potential environmental and human health effects. It is often confusing for researchers to make an informed choice regarding the versatile carbon-based nano carrier system (C₂₄ fullerene) and its potential applications. This exertion has highlighted the suitability of emerging applications in drug delivery. Clofarabine is a novel drug studied theoretically with C₂₄ fullerene. Carbon nano materials can be adopted as effective tool to combine with many treatment modalities like chemotherapy, gene therapy, phototherapy and immunotherapy, which also serve as efficient drug carriers to target both cancer cells and surrounding tumour microenvironment. The salvation free energies Clofarabine molecules have been calculated using water, Methanol, Dimethyl sulfoxide and acetone solvents. Various protic and aprotic solvents are used to evaluate the absorption properties. Fourier Transform Infrared, FT-Raman and Nuclear Magnetic Resonance spectroscopy are used to characterize the structural features of Clofarabine @C₂₄. On the studied molecules, Density Functional Theory (DFT) was performed to find various chemical and electronic characteristics. Molecular docking analysis employed optimized geometrical structures. Dual Fukui functions, dual local softness and philicity were studied and discussed in extensive details. (author)