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Owing to the vast range of exciting ideas and chances for the diagnosis and treatment of diabetes, the number of people with the disease has increased significantly in both developed and developing nations, with the greatest burden typically falling on indigenous people and socially disadvantaged groups. Nanostructures, however, have drawn a lot of interest because of their capacity to specifically target diabetes cells without damaging healthy cells. Herein, the potential of fullerene (C60) surface doped with C59Os, C59W, and C59Pt is explored as drug delivery systems for biguanides and metformin using density functional theory (DFT) computation at the M06‐2X/Gen/LanL2DZ/6‐311++G(d,p) level of theory. Interestingly, results obtained in this investigation specify that metformin interacts with both the doped and updoped surfaces more strongly than biguanides. Fascinatingly, the energy gap obtained from frontier molecular orbital (FMO) accounted for the significant reactivity and stability strength in the following order: MET@C59W>MET@C59Pt>MET@C59Os>MET@C60, whereas BGN@C59 W>BGN@C59Pt>BGN@C59Os>BGN@C60. Substantially, hydrogen bonding was found to be crucial in the interactions between the drug molecules and all doped and undoped surfaces through non‐covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM). Also worth mentioning is the complexes′ propensity for forward electron transfer, which is aided by their severe electronegative values, thus explicating that the doped surfaces are a preferable carrier for both metformin and biguanides. Although, theoretically, it follows that doped surfaces are promising drug delivery targets most notably for metformin.

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