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Background: The unique ability of carbon to form a wide variety of allotropic modificationshas ushered in a new era in material science. Tuning the properties of these materials by functionalizationis a must-have tool for their design customized for a specific practical use. The exponentiallygrowing computational power available to researchers allows for the prediction and thoroughunderstanding of the underlying physicochemical processes responsible for the practical propertiesof pristine and modified carbons using the methods of quantum chemistry. Method: This review focuses on the computational assessment of the influence of functionalizationon the properties of carbons and enabling desired practical properties of the new materials. The firstsection of each part of this review focuses on graphene with nearly planar units built from sp2-carbons. The second section discusses patterns of sp2-carbons rolled up into curved 3D structures in avariety of ways (fullerenes). The overview of other types of carbonaceous materials, including thosewith a high abundance of sp3-carbons, including nanodiamonds, can be found in the third section ofeach manuscript’s part. Conclusion: The computational methods are especially critical for predicting electronic properties ofmaterials such as the bandgap, conductivity, optical and photoelectronic properties, solubility, adsorptivity,the potential for catalysis, sensing, imaging, and biomedical applications. We expect thatintroduction of defects to carbonaceous materials as a type of their functionalization will be a pointof growth in this area of computational research. 

This study is focused on the selective delivery and release of the plant-based anticancer compound eugenol (EUG) in colorectal cancer cells (CRC). EUG is an apoptotic and anti-growth compound in diverse malignant tumors, including CRC. However, EUG’s rapid metabolization, excretion, and side effects on normal cells at higher dosages are major limitations of its therapeutic potential. To address this problem, we developed a “smart” enzyme-responsive nanoparticle (eNP) loaded with EUG that exposes tumors to a high level of the drug while keeping its concentration low among healthy cells. We demonstrated that EUG induces apoptosis in CRC cells irrespective of their grades in a dose- and time-dependent manner. EUG significantly decreases cancer cell migration, invasion, and the population of colon cancer stem cells, which are key players in tumor metastasis and drug resistance. The “smart” eNPs–EUG show a high affinity to cancer cells with rapid internalization with no affinity toward normal colon epithelial cells. NPs–EUG enhanced the therapeutic efficacy of EUG measured by a cell viability assay and showed no toxicity effect on normal cells. The development of eNPs–EUG is a promising strategy for innovative anti-metastatic therapeutics.