التفاصيل البيبلوغرافية
| العنوان: |
Analysis and comparison of metal-doped on Graphene-Genistein using QM/MM calculations ; Análisis y comparación de metal dopado con metal con grafeno-genisteína mediante cálculos QM / MM |
| المؤلفون: |
Choupani, Marziyeh, Alihosseini, Afshar, Monajjemi, Majid, Sakhaeinia, Hossein |
| المصدر: |
Revista Facultad de Ingeniería Universidad de Antioquia; No. 103 (2022): Revista Facultad de Ingeniería (Apr-Jun 2022); 164-174 ; Revista Facultad de Ingeniería Universidad de Antioquia; Núm. 103 (2022): Revista Facultad de Ingeniería (Apr-Jun 2022); 164-174 ; 2422-2844 ; 0120-6230 |
| بيانات النشر: |
Universidad de Antioquia |
| سنة النشر: |
2021 |
| المجموعة: |
Universidad de Antioquia: Sistema de Revistas |
| مصطلحات موضوعية: |
Gap energy, decorated graphen, density of states, adsorption, Energy gap (Physics), Graphene, Genistein, Molecular orbitals, Density functionals, Nanostructured materials, Gap de energía, grafeno decorado, estados de densidad, adsorción, Intervalo de energía (Física), Grafeno, Orbitales moleculares, Funcionales de densidad, Materiales nanoestructurados |
| الوصف: |
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=3.9180A.) 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. ; La Genisteína (5,7,4’-trihidroxiisoflavona) es una isoflavona abundante en la soya y otras legumbres y actúa como modulador selectivo del receptor de estrógenos. Al probar capacidades similares entre otros flavonoides, se encontró que es un fuerte inhibidor de la topoisomerasa. Al igual que algunos medicamentos de quimioterapia, es muy tóxico para células sanas. Se evaluó la adsorción de genisteína en la superficie de grafeno exclusivo y grafeno ... |
| نوع الوثيقة: |
article in journal/newspaper |
| وصف الملف: |
application/pdf |
| اللغة: |
English |
| Relation: |
https://revistas.udea.edu.co/index.php/ingenieria/article/view/343185/20816405; https://revistas.udea.edu.co/index.php/ingenieria/article/view/343185/20806621; https://revistas.udea.edu.co/index.php/ingenieria/article/view/343185 |
| الاتاحة: |
https://revistas.udea.edu.co/index.php/ingenieria/article/view/343185 |
| Rights: |
Derechos de autor 2021 Revista Facultad de Ingeniería Universidad de Antioquia ; https://creativecommons.org/licenses/by-nc-sa/4.0 |
| رقم الانضمام: |
edsbas.E5FCE223 |
| قاعدة البيانات: |
BASE |