Adsorption behavior of hydroxyurea drug on pristine, Si, and Ge-doped carbon nitride nanosheet: A computational study

[Display omitted] •Pure and metal doped C3NNS is explored as a carrier for HU drug.•Metal doped C3NNS have significant therapeutic potential as a drug carrier.•The physical nature of the drug interactions of HU with metal doped C3NNS are supported by the DFT calculation.•The interaction between the adsorbed drug and metal doped C3NNS can be strengthened by applying the MEP. In order to reduce adverse effects of chemotherapy drugs and improve efficacy of cancer therapy, it is important to discover an appropriate carrier for delivering anticancer medications. Currently, there is a significant amount of research focused on the utilization of nanomaterials as drug carriers for delivering medications into tumor cells. The adsorption characteristics, electronic sensitivity, and reactivity of undoped and doped (Si and Ge)-NC3S materials towards hydroxyurea (HU) drug have been examined using DFT calculations in both gaseous and aqueous environments. Based on our computations, it was observed that hydroxyurea (HU) drug undergoes physical adsorption over pristine C3NNS (carbon nitride nanosheet) with energy values of −0.49 eV and −0.13 eV, accompanied by a slight transfer of charge of approximately −0.075e and 0.092e in the aqueous and gaseous environments, respectively, within the most stable complex. However, upon substituting one the of central N (N) atoms with either a silicon (Si) or germanium (Ge) atom, sensitivity of doped NC3S (nitrogen-centered triazine-based graphitic carbon nitride) material significantly increases towards the hydroxyurea (HU) drug molecules. The hydroxyurea (HU) drug exhibits a preference for chemical adsorption on the Si-NC3S and Ge-NC3S materials with energy values of −1.36 and −1.71 eV in gaseous medium, and −1.08 and −1.47 eV in aqueous phase, respectively, within the most stable complexes. Hence, metal-doped C3NNTs have the potential to serve as promising candidates for adsorbing HU molecules in drug delivery systems (DDSs) within the field of nanomedicine.