| Yazarlar |
| Özet |
| The potential and selective inhibitors of protein tyrosine phosphatase 1B (PTP1B) are therapeutically useful in treating type 2 diabetes. N-Benzoyl-L-glutamyl-[4-phosphono(difluoromethyl)]-L-phenylalanine-[4-phosphono(difluoro-methyl)]-L-phenylalanineamide (BzN-EJJ-amide) (BGD) which is the ligand of 1LQF protein code extracted from protein data bank (PDB) is an inhibitor of PTP-1B that indicates selectivity over several protein tyrosine phosphatases. In this research, the interaction between the anti-diabetic drug of BzN-EJJ-amide and armchair single-walled carbon nanotube (SWCNT) has been investigated based on Density Functional Theory (DFT) theory to design, improve and expand carbon nanotube drug carriers as the applied sensors in drug delivery systems. Therefore, physico-chemical properties of optimized geometry, quantum molecular descriptors, topological parameters, and frontier molecular orbitals of different drug arrangements on CNT at the highest equilibrium at CAM-B3LYP/6-311+G (2d,p) level of theory have been explored. The results of Nuclear Magnetic resonance (NMR), Natural Bond Orbital (NBO), Infrared (IR), and charge distributions have indicated that BzN-EJJ-amide → (5, 5) armchair SWCNT complex presents the position of active sites of labeled N, O, P, and F atoms in this linkage, which transfer the charge of electrons in polar bisphosphonate agent of BzN-EJJ-amide toward (5, 5) armchair SWCNT sensor. Evaluation of the results obtained from the electrostatic potential (ESP) map, Frontier orbitals of HOMO, LUMO, and UV-VIS spectroscopy analysis have exhibited that the direction of electron movement is generally from drug molecule to carbon nanotube as the sensor for BzN-EJJ-amide anti-diabetes drug. |
| Anahtar Kelimeler |
| 1LQF protein | anti-diabetic drug | BzN-EJJ-amide, (5, 5) armchair SWCNT sensor | CAM-DFT | drug delivery | physico-chemical properties |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | OBM Genetics |
| Dergi ISSN | 2577-5790 |
| Dergi Tarandığı Indeksler | SCOPUS |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2024 |
| Cilt No | 8 |
| Sayı | 2 |
| Doi Numarası | 10.21926/obm.genet.2402245 |
| Atıf Sayıları |
