Computational study of metalloborophenes as an electronic sensor for the detection of the anticancer drug carmustine
نویسندگان
1 Department of Organic Chemistry, TeMS.C., Islamic Azad University, Tehran, Iran
2 Department of Chemistry, TeMS.C., Islamic Azad University, Tehran, Iran
3 Department of Organic Chemistry, TeMS.C., Islamic Azad University, Tehran, Iran
4 Chemistry Department, Faculty of science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
5 Department of Organic Chemistry, TeMS.C., Islamic Azad University, Tehran, Iran
doi
10.22034/crl.2025.539949.1669چکیده
Recent studies have identified B₄₀ fullerenes as promising candidates for biosensing applications, including the detection of medicinal agents, drug delivery, and gas nanosensing. In the present study, the adsorption behavior of carmustine on pristine B₄₀ and metal-encapsulated fullerenes (Mg@B₄₀ and K@B₄₀) were investigated to evaluate their sensing capabilities using Density Functional Theory (DFT) calculations. The results revealed that the adsorption energies of carmustine on M@B₄₀ (M = Mg, K) were higher than pristine B₄₀ fullerene, with thee most stable conformer exhibiting an adsorption energy of –16.54 kJ/mol. Furthermore, the energy gap, defined as the difference between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), decreased upon carmustine adsorption, indicating an enhancement in enhanced electrical conductivity. Further more, Analysis of dipole moments and recovery times of the resulting complexes confirmed that these systems possess potential as Φ-type sensors for the selective detection of carmustine.
