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In Situ Drug Delivery Investigation through Characterization and Application of Carbon-Based Nanomaterials: A Promising Approach for Treating Viral Diseases   
Yazarlar (2)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Majid Monajjemi
Islamic Azad University, Central Tehran Branch, İran
Devamını Göster
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