Resumo

ALIHOSSEINI, Afshar; CHOUPANI, Marziyeh; MONAJJEMI, Majid  e  SAKHAEINIA, Hossein. Analysis and comparison of metal-doped on graphene-genistein using QM/MM calculations. Rev.fac.ing.univ. Antioquia [online]. 2022, n.103, pp.164-174.  Epub 24-Fev-2022. ISSN 0120-6230.  https://doi.org/10.17533/udea.redin.20210634.

Genistein (5,7,4′-trihydroxyisoflavone) is an isoflavone abundantly found in soy and other legumes and acts as a selective estrogen receptor modulator (SERM). When testing for similar abilities among other flavonoids, it has been found to be a strong topoisomerase inhibitor. Similar to some high-dose chemotherapy drugs, it was strongly toxic to normal cells. In this study, the adsorption of genistein on the surface of exclusive graphene and Ni, Ti, Cr, and Se-doped graphene was theoretically evaluated by means of density functional theory calculation. Initially, we varied the position of genistein from the surface of pristine and decorated graphene by changing the distances between (1-5 Å) and gained the Ead and Egap for each situation. Our calculation indicated that adsorption energies (Ead) of pristine genistein to graphene with Ni decorated graphene, Ti-decorated graphene, and Cr-decorated graphene and Se-decorated graphene are: 954.984, 318.168, 797.480, 946.725, 958.154 kcal/mole, respectively, and the calculated values of adsorption energy in the equilibrium distance (de=3.918OA.) of genistein to Ni-decorated graphene reveal that apparently genistein- Ni-decorated graphene as the most energetically favorable position was correctly selected in comparison with other atom-decorated graphene. In consequence, we explain the density of states (Doss) and frontier molecular orbitals HOMO and LUMO for Ni-decorated graphene and complexes with genistein; therefore, data confirmed that a positive charge of Ni-decorated graphene for nucleophile molecules could be achieved.

Palavras-chave : Gap energy; decorated graphen; density of states; adsorption.

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