| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi |
| Özet |
| In this work, the drug Nirmatrelvir has been evaluated to treat coronavirus by adsorption on the surface of single-walled carbon nanotube (SWCNT) as a drug delivery method due to the principle of direct electron transfer, which has been studied by density functional theory (DFT) methods. Therefore, the theoretical level CAM--B3LYP/6-311+G (d,p) has been achieved to estimate the susceptibility of SWCNT to adsorb Nirmatrelvir using nuclear magnetic resonance and thermodynamic parameters. Furthermore, Onsager's model has influenced nuclear magnetic resonance data and the chemical shielding of carbon (C), nitrogen (N), oxygen (O), and fluorine (F) atoms in the Nirmatrelvir--(5,5) armchair SWCNT complex. Moreover, the nuclear quadrupole resonance electric potential has been outlined for some C, N, O and F atoms in the adsorption process of Nirmatrelvir on the (5,5) armchair SWCNT which has been calculated by CAM--B3LYP/ EPR--III, 6-311+G (d,p). This study suggests that combining carbon nanotube (CNT) and Nirmatrelvir may offer a viable formula for drug delivery, supported by quantum mechanics computations and physicochemical properties of nuclear quadrupole resonance (NQR), nuclear magnetic resonance (NMR), infrared (IR), and ultraviolet/visible (UV--VIS) approaches. In this work, network pharmacology, metabolite analysis, and molecular simulation were employed to elucidate the biochemical basis of the health-promoting effects of Nirmatrelvir in drug delivery with CNT. The data explains that the feasibility of using SWCNT and Nirmatrelvir becomes the norm in the drug delivery system, which has been achieved by quantum calculations due to the physicochemical properties. |
| Anahtar Kelimeler |
| (5.5) armchair CNT | COVID-19 | Nirmatrelvir | single-walled carbon nanotube |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Revista Colombiana de Quimica |
| Dergi ISSN | 0120-2804 |
| Makale Dili | İngilizce |
| Basım Tarihi | 04-2023 |
| Cilt No | 52 |
| Sayı | 2 |
| Sayfalar | 28 / 35 |
| Doi Numarası | 10.15446/rev.colomb.quim.v52n2.111888 |
| Atıf Sayıları | |
| WoS | 2 |
| SCOPUS | 4 |
