Mollaamin, F.Monajjemi, M.2024-03-262024-03-262024.01.010393-974Xhttps://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=dspace_ku&SrcAuth=WosAPI&KeyUT=WOS:001183785600001&DestLinkType=FullRecord&DestApp=WOS_CPLhttps://hdl.handle.net/20.500.12597/33022Background: This study focuses on a medication targeting the primary protease of severe acute respiratory syndrome coronavirus 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 nanomaterials. 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.eninfo:eu-repo/semantics/openAccessdrug deliverynirmatrelvir drugCOVID-19(55) armchair CNTArticle10.23812/j.biol.regul.homeost.agents.20243803.153001183785600001196119733831724-6083