Adsorption behavior of carvedilol drug on delivery systems of pure aluminum nitrite nanotube and its Ni-doping and decorated from the theoretical perspective

Hassan, Dhamia Hussein; Rheima, Ahmed Mahdi; Kadhim, Mustafa M.; Madlool, Hussain Ali; Mahdi, Zahra Muhammed; Adel, Mohaned; Hachim, Safa K.

doi:10.1007/s11224-023-02185-1

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“…According to the enrolled data in Table 1 , the preferable adsorption process of the MCP drug over the Al 12 P 12 nanocage was verified by short equilibrium distances (d) and negative adsorption energy ( E ads ) values. Thus, it was endorsed that the MCP drug was favorably adsorbed on the exterior surface of the Al 12 P 12 nanocage, which agrees with previous studies [ 51 , 52 ]. Evidently, the negative adsorption energy ( E ads ) values of the MCP⋅⋅⋅Al 12 P 12 complex within the investigated configurations decreased as follows A > B > C. Comparatively, the MCP⋅⋅⋅Al 12 P 12 complex within configuration A was found with a shorter equilibrium distance than other investigated configurations (see Fig.…”

Section: Resultssupporting

confidence: 89%