Molecular simulation of Cu, Ag, and Au-decorated Molybdenum doped graphene nanoflakes as biosensor for carmustine, an anticancer drug

This study delves into the fascinating realm of molybdenum-doped graphene (Mo@GP) complexes, featuring captivating adsorption sites for oxygen (O) and chlorine (Cl), adorned with the mesmerizing presence of silver (Ag), gold (Au), and copper (Cu). These alluring metal-doped compounds have been proposed as potential biosensor materials, with a particular focus on their prowess in the adsorption of carmustine (cmt). Employing the formidable density functional theory (DFT) at the B3LYP-GD3BJ/def2-SVP computational approach. Enveloped by the intrigue of two distinct adsorption sites—O and Cl—we stumbled upon a remarkable revelation. Among the contenders, Cl_cmt@Ag_Mo@GP emerged triumphant with the lowest energy gap at the Cl site of carmustine adsorption, an astonishingly meager value of 0.082 eV. Following closely behind, Cl_cmt@Au_Mo@GP boasted a respectable energy gap of 0.852 eV. However, Cl_cmt@Cu_Mo@GP and Cl_cmt@Mo@GP took the stage with their grandiose energy gaps, exhibiting values of 1.128 eV and 1.843 eV, respectively. Substantially, the captivating saga unfolds, presenting the distribution of adsorption energies as follows: Cl_cmt@Mo@GP > O_cmt@Mo@GP > Cl_cmt@Au_Mo@GP > Cl_cmt@Cu_Mo@GP > O_cmt@Cu_Mo@GP > Cl_cmt@Ag_Mo@GP. In a captivating interplay of energies, the system Ag_Mo@GP unveils its preferences: the O site reigns supreme with an Eads of -0.59 eV, while the Cl site humbly follows with an Eads of -0.03. Meanwhile, within the realm of the Au_Mo@GP system, the Chlorine site claims dominance, boasting an Eads of -1.30eV, while the Oxygen site asserts its presence with an Eads of -0.21 eV. As for the Cu_Mo@GP system, the Chlorine site emerges as the epitome of favorability, commanding an Eads of -0.83 eV, while the Oxygen site modestly exhibits an Eads of -0.29 eV. Through meticulous exploration, the results unequivocally demonstrate the remarkable qualities of the investigated complexes, positioning them as promising nanomaterials for the realm of drug delivery.