| Yazarlar (2) |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
Majid Monajjemi
Islamic Azad University, Central Tehran Branch, İran |
| Özet |
| Background: This study focuses on a medication targeting the primary protease of severe acute respiratory syndrome coron-avirus 2 (SARS-CoV-2), aiming to inhibit in vitro viral replication across diverse experiments. At the onset of the coronavirus disease of 2019 (COVID-19) pandemic, only general therapy was available; however, an emergency application license has recently been granted for an oral antiviral in the U.S. Nirmatrelvir, an antiviral drug developed by Pfizer, operates as an orally effective 3 Cysteine-like protease inhibitor. Methods: This work evaluates the inhibitory potential of nirmatrelvir against the coronavirus when delivered using carbon nano-materials. The direct electron transfer principle, elucidated through the quantum mechanics method of density functional theory (DFT), guides the drug delivery process. The evaluation involves the Becke, 3-parameter, Lee--Yang--Parr (B3LYP)/6-311+G (d,p) theoretical method to assess the affinity of carbon nanomaterials for nirmatrelvir using nuclear quadrupole resonance, nuclear magnetic resonance, thermodynamic specifications, and frontier molecular orbital theory. Results: Theoretical calculations demonstrated that carbon nanotubes effectively capture nirmatrelvir, as indicated by nuclear quadrupole resonance, nuclear magnetic resonance, thermodynamic specifications, and frontier molecular orbital theory using the B3LYP/6-311+G (d,p) method. 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. Conclusions: 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. This research article explores the efficacy of the drug, metabolites, and potential interactions of some medicinal plants with coronavirus-induced pathogenesis. |
| Anahtar Kelimeler |
| (5,5) armchair CNT | COVID-19 | drug delivery | nirmatrelvir drug |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayınlanan tam makale |
| Dergi Adı | Journal of Biological Regulators and Homeostatic Agents |
| Dergi ISSN | 0393-974X Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, Biological Abstracts, Biosis Previews, Biosis Selective Coverage Shared, Curation, Current Contents Life Sciences, Derwent Drug File, Essential Science Indicators, Pdf2xml, Pdf2xml, Reference Master, Sophia |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2024 |
| Cilt No | 38 |
| Sayı | 3 |
| Sayfalar | 1961 / 1973 |
| Doi Numarası | 10.23812/j.biol.regul.homeost.agents.20243803.153 |
| Atıf Sayıları | |
| WoS | 1 |
| SCOPUS | 3 |
