Adsorption properties of dacarbazine with graphene/fullerene/metal nanocages - Reactivity, spectroscopic and SERS analysis

Drug delivery devices are an effective way to minimize anticancer drug toxicity and nanostructures are used in the targeted drug delivery. In the present work, adsorption and interaction behavior of 4-(dime thylaminodiazenyl)-1H-imidazole-5-carboxamide (DAIC) with nano complexes (graphene, fullerene and fullerene like metal cages) are reported theoretically. From the reactivity studies, the electrophilicity index of DAIC-nanoclusters are increasing and this gives the bioactivity of the nanocluster systems. Adsorption energy is highest in the case of AlP and lowest in the case of BP clusters. Mulliken charge distribution of all systems is an evidence for chemical enhancement. DAIC adsorption over nanocages causes changes in electronic properties resulting in chemical enhancement and variation in Raman spectra which suggests that nanocages could be a good candidate for DAIC detection. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, the adsorption and interaction behavior of DAIC with nano complexes were theoretically investigated. It was found that DAIC influenced the chemical properties of nanoclusters, exhibiting bioactivity. Additionally, DAIC adsorption on nanocages led to changes in electronic properties, enhancing the chemical properties and causing variations in Raman spectra, indicating that nanocages could be a good choice for DAIC detection.