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Open accessJournal ArticleDOI: 10.1021/ACSOMEGA.0C06046

Investigating the Internalization and COVID-19 Antiviral Computational Analysis of Optimized Nanoscale Zinc Oxide

04 Mar 2021-Vol. 6, Iss: 10, pp 6848-6860
Abstract: Global trials are grappling toward identifying prosperous remediation against the ever-emerging and re-emerging pathogenic respiratory viruses. Battling coronavirus, as a model respiratory virus, via repurposing existing therapeutic agents could be a welcome move. Motivated by its well-demonstrated curative use in herpes simplex and influenza viruses, utilization of the nanoscale zinc oxide (ZnO) would be an auspicious approach. In this direction, ZnO nanoparticles (NPs) were fabricated herein and relevant aspects related to the formulation such as optimization, structure, purity, and morphology were elucidated. In silico molecular docking was conducted to speculate the possible interaction between ZnO NPs and COVID-19 targets including the ACE2 receptor, COVID-19 RNA-dependent RNA polymerase, and main protease. The cellular internalization of ZnO NPs using human lung fibroblast cells was also assessed. Optimized hexagonal and spherical ZnO nanostructures of a crystallite size of 11.50 ± 0.71 nm and positive charge were attained. The pure and characteristic hexagonal wurtzite P63mc crystal structure was also observed. Interestingly, felicitous binding of ZnO NPs with the three tested COVID-19 targets, via hydrogen bond formation, was detected. Furthermore, an enhanced dose-dependent cellular uptake was demonstrated. The obtained results infer a rationale, awaiting validation from further biological and therapeutic studies.

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Topics: Respiratory virus (52%)
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6 results found


Journal ArticleDOI: 10.1016/J.TIFS.2021.08.019
Abstract: Background Food safety and food security remain the major concern of consumers and the food industry. Bacterial contamination continues to be a crucial food safety issue. Smart packaging incorporates both active and intelligent components. Intrinsic antibacterial activity, oxygen and ethylene scavenging (active) and the sensing (intelligent) properties of metal oxide nanoparticles are in research focus for application in smart food packaging, especially bio-nanocomposite films. Scope and approach Metal oxide nanoparticle properties are closely linked to their morphology resulting from the synthesis process. In this review, we cover current innovative synthesis methods for obtaining metal oxide nanoparticles and current incorporation techniques used to obtain smart (active and/or intelligent) packaging, focusing on bio-nanocomposites, commonly used metal oxides and future mixed metal or doped metal oxides. Taking into account safety, we focus on current legislation, and methods for risk assessment due to particle release from the packaging material and a summary of cytotoxic studies of metal oxide nanoparticles on human cells and the gut microbiota. Key findings and conclusions Antimicrobial effectiveness of metal oxide nanoparticles is highly dependent on morphology as a result of the synthesis method. Solution casting and electrospinning are innovative methods applied to synthesize metal oxide incorporated biopolymer films for active packaging with improved mechanical and barrier properties combined with active components (antimicrobial, ethylene scavenging). Metal oxides show sensitivity and selectivity to most gases produced during food spoilage. In selection of metal oxide for smart packaging, particle migration and cytotoxic activity are key issues requiring careful and detailed characterization.

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Topics: Active packaging (61%), Food packaging (58%), Oxide (51%)

3 Citations


Open accessJournal ArticleDOI: 10.1007/S12011-021-02893-X
Abstract: Many aspects of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its disease, COVID-19, have been studied to determine its properties, transmission mechanisms, and pathology. These efforts are aimed at identifying potential approaches to control or treat the disease. Early treatment of novel SARS-CoV-2 infection to minimize symptom progression has minimal evidence; however, many researchers and firms are working on vaccines, and only a few vaccines exist. COVID-19 is affected by several heavy metals and their nanoparticles. We investigated the effects of heavy metals and heavy metal nanoparticles on SARS-CoV-2 and their roles in COVID-19 pathogenesis. AgNPs, AuNPs, gold-silver hybrid NPs, copper nanoparticles, zinc oxide, vanadium, gallium, bismuth, titanium, palladium, silver grafted graphene oxide, and some quantum dots were tested to see if they could minimize the severity or duration of symptoms in patients with SARS-CoV-2 infection when compared to standard therapy.

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2 Citations


Open accessJournal ArticleDOI: 10.3390/POLYM13213823
05 Nov 2021-Polymers
Abstract: (1) Background: Main Protease (Mpro) is an attractive therapeutic target that acts in the replication and transcription of the SARS-CoV-2 coronavirus. Mpro is rich in residues exposed to protonation/deprotonation changes which could affect its enzymatic function. This work aimed to explore the effect of the protonation/deprotonation states of Mpro at different pHs using computational techniques. (2) Methods: The different distribution charges were obtained in all the evaluated pHs by the Semi-Grand Canonical Monte Carlo (SGCMC) method. A set of Molecular Dynamics (MD) simulations was performed to consider the different protonation/deprotonation during 250 ns, verifying the structural stability of Mpro at different pHs. (3) Results: The present findings demonstrate that active site residues and residues that allow Mpro dimerisation was not affected by pH changes. However, Mpro substrate-binding residues were altered at low pHs, allowing the increased pocket volume. Additionally, the results of the solvent distribution around Sγ, Hγ, Nδ1 and Hδ1 atoms of the catalytic residues Cys145 and His41 showed a low and high-water affinity at acidic pH, respectively. It which could be crucial in the catalytic mechanism of SARS-CoV-2 Mpro at low pHs. Moreover, we analysed the docking interactions of PF-00835231 from Pfizer in the preclinical phase, which shows excellent affinity with the Mpro at different pHs. (4) Conclusion: Overall, these findings indicate that SARS-CoV-2 Mpro is highly stable at acidic pH conditions, and this inhibitor could have a desirable function at this condition.

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Open accessJournal ArticleDOI: 10.1111/1751-7915.13891
Yuanzhe Li1, Yang Liu1, Yang Liu2, Bingqing Yao1  +2 moreInstitutions (2)
Abstract: The recent COVID-19 virus has led to a rising interest in antimicrobial and antiviral coatings for frequently touched surfaces in public and healthcare settings. Such coatings may have the ability to kill a variety of microorganisms and bio-structures and reduce the risk of virus transmission. This paper proposes an extremely rapid method to introduce rare-earth doping nano-ZnO in polyamines for the preparation of the anti-microbial polyurea coatings. The nano-ZnO is prepared by wet chemical method, and the RE-doped nano-ZnO was obtained by mixing nano ZnO and RE-dopants with an appropriate amount of nitric acid. This rapidly fabricated polyurea coating can effectively reduce bacteria from enriching on the surface. Comparing with pure nano-ZnO group, all the polyurea coatings with four different rare-earth elements (La, Ce, Pr and Gd) doped nano-ZnO. The La-doped nano-ZnO formula group indicates the highest bactericidal rate over 85% to Escherichia coli (E. coli) and Pseudomonas aeruginosa (Pseudomonas). Followed by Ce/ZnO, the bactericidal rate may still remain as high as 83% at room temperature after 25-min UV-exposure. It is believed that the RE-doping process may greatly improve the photocatalytic response to UV light as well as environmental temperature due to its thermal catalytic enhancement. Through the surface characterizations and bioassays, the coatings have a durably high bactericidal rate even after repeated usage. As polyurea coating itself has high mechanical strength and adhesive force with most substrate materials without peel-off found, this rapid preparation method will also provide good prospects in practical applications.

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Topics: Polyurea (53%), Coating (53%)

Journal ArticleDOI: 10.1016/J.JALLCOM.2021.162444
Abstract: Microstructure and morphology of particles play key roles in optimizing the properties of shape-selected ZnO particles, which are essential factors for flexible and reliable applications. In particular, chemical understanding and physical measurement with scientific theory must be further integrated for the realization of finely tuned ZnO nano/microstructures with desired sizes and shapes. Herein, we deliver a detailed description of the mechanism that mimics the formation of finely-tuned, spherical ZnO nanoparticles (NPs) at the computational level. We tackled issues that significantly affect the favorable structural motifs of the spherical ZnO NPs grown hydrothermally from ethanolic solution leading to their advancing chemical and physical properties. The excellent photocatalytic activity of the spherical ZnO was addressed by an apparent-rate constant of 9.7(2)x10-2 min-1 efficiently degrading the Rhodamine B solution by ∼99% in 50 min. The apparent-rate constant for tubular ZnO particles is almost six times lower than that of spherical ZnO NPs. Comparative results revealed that the diversity of size and shape of ZnO particles distinguishes the wurtzite-to-rocksalt transformation reversibility phenomena by dictating the microstructure-dependent deformation behavior and ultimately leading to different transition-induced elastic strain responses to hydrostatic pressure up to 30 GPa.

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Topics: Hydrostatic pressure (54%)

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70 results found


Open accessJournal ArticleDOI: 10.1038/S41586-020-2012-7
Peng Zhou1, Xing-Lou Yang1, Xian Guang Wang2, Ben Hu1  +25 moreInstitutions (3)
03 Feb 2020-Nature
Abstract: Since the outbreak of severe acute respiratory syndrome (SARS) 18 years ago, a large number of SARS-related coronaviruses (SARSr-CoVs) have been discovered in their natural reservoir host, bats1–4. Previous studies have shown that some bat SARSr-CoVs have the potential to infect humans5–7. Here we report the identification and characterization of a new coronavirus (2019-nCoV), which caused an epidemic of acute respiratory syndrome in humans in Wuhan, China. The epidemic, which started on 12 December 2019, had caused 2,794 laboratory-confirmed infections including 80 deaths by 26 January 2020. Full-length genome sequences were obtained from five patients at an early stage of the outbreak. The sequences are almost identical and share 79.6% sequence identity to SARS-CoV. Furthermore, we show that 2019-nCoV is 96% identical at the whole-genome level to a bat coronavirus. Pairwise protein sequence analysis of seven conserved non-structural proteins domains show that this virus belongs to the species of SARSr-CoV. In addition, 2019-nCoV virus isolated from the bronchoalveolar lavage fluid of a critically ill patient could be neutralized by sera from several patients. Notably, we confirmed that 2019-nCoV uses the same cell entry receptor—angiotensin converting enzyme II (ACE2)—as SARS-CoV. Characterization of full-length genome sequences from patients infected with a new coronavirus (2019-nCoV) shows that the sequences are nearly identical and indicates that the virus is related to a bat coronavirus.

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Topics: Coronavirus (67%), Betacoronavirus (54%), Deltacoronavirus (51%) ... show more

12,056 Citations


Journal ArticleDOI: 10.1107/S0021889811038970
Koichi Momma1, Fujio Izumi1Institutions (1)
Abstract: VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3, implementing new features including drawing the external mor­phology of crystals; superimposing multiple structural models, volumetric data and crystal faces; calculation of electron and nuclear densities from structure parameters; calculation of Patterson functions from structure parameters or volumetric data; integration of electron and nuclear densities by Voronoi tessellation; visualization of isosurfaces with multiple levels; determination of the best plane for selected atoms; an extended bond-search algorithm to enable more sophisticated searches in complex molecules and cage-like structures; undo and redo in graphical user interface operations; and significant performance improvements in rendering isosurfaces and calculating slices.

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Topics: Visualization (53%)

10,557 Citations


Open accessJournal ArticleDOI: 10.1016/J.CELL.2020.02.052
16 Apr 2020-Cell
Abstract: The recent emergence of the novel, pathogenic SARS-coronavirus 2 (SARS-CoV-2) in China and its rapid national and international spread pose a global health emergency. Cell entry of coronaviruses depends on binding of the viral spike (S) proteins to cellular receptors and on S protein priming by host cell proteases. Unravelling which cellular factors are used by SARS-CoV-2 for entry might provide insights into viral transmission and reveal therapeutic targets. Here, we demonstrate that SARS-CoV-2 uses the SARS-CoV receptor ACE2 for entry and the serine protease TMPRSS2 for S protein priming. A TMPRSS2 inhibitor approved for clinical use blocked entry and might constitute a treatment option. Finally, we show that the sera from convalescent SARS patients cross-neutralized SARS-2-S-driven entry. Our results reveal important commonalities between SARS-CoV-2 and SARS-CoV infection and identify a potential target for antiviral intervention.

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Topics: Proteases (52%)

10,193 Citations


Open accessJournal ArticleDOI: 10.1021/NN800511K
Tian Xia1, Michael Kovochich, Monty Liong1, Lutz Mädler1  +6 moreInstitutions (4)
01 Oct 2008-ACS Nano
Abstract: Nanomaterials (NM) exhibit novel physicochemical properties that determine their interaction with biological substrates and processes. Three metal oxide nanoparticles that are currently being produced in high tonnage, TiO2, ZnO, and CeO2, were synthesized by flame spray pyrolysis process and compared in a mechanistic study to elucidate the physicochemical characteristics that determine cellular uptake, subcellular localization, and toxic effects based on a test paradigm that was originally developed for oxidative stress and cytotoxicity in RAW 264.7 and BEAS-2B cell lines. ZnO induced toxicity in both cells, leading to the generation of reactive oxygen species (ROS), oxidant injury, excitation of inflammation, and cell death. Using ICP-MS and fluorescent-labeled ZnO, it is found that ZnO dissolution could happen in culture medium and endosomes. Nondissolved ZnO nanoparticles enter caveolae in BEAS-2B but enter lysosomes in RAW 264.7 cells in which smaller particle remnants dissolve. In contrast, fluoresce...

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Topics: Nanotoxicology (57%), Cerium oxide (50%)

1,993 Citations


Journal ArticleDOI: 10.1021/LA200570N
18 Apr 2011-Langmuir
Abstract: Metal oxide nanoparticles are used in a wide range of commercial products, leading to an increased interest in the behavior of these materials in the aquatic environment. The current study focuses on the stability of some of the smallest ZnO nanomaterials, 4 ± 1 nm in diameter nanoparticles, in aqueous solutions as a function of pH and ionic strength as well as upon the adsorption of humic acid. Measurements of nanoparticle aggregation due to attractive particle−particle interactions show that ionic strength, pH, and adsorption of humic acid affect the aggregation of ZnO nanoparticles in aqueous solutions, which are consistent with the trends expected from Derjaguin−Landau−Verwey−Overbeek (DLVO) theory. Measurements of nanoparticle dissolution at both low and high pH show that zinc ions can be released into the aqueous phase and that humic acid under certain, but not all, conditions can increase Zn2+(aq) concentrations. Comparison of the dissolution of ZnO nanoparticles of different nanoparticle diameters...

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Topics: Humic acid (57%), Ionic strength (56%), Dissolution (54%) ... show more

740 Citations


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