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2.
Sci Rep ; 11(1): 20638, 2021 10 19.
Article in English | MEDLINE | ID: covidwho-1475483

ABSTRACT

The COVID-19 pandemic is an unprecedented threat to humanity that has provoked global health concerns. Since the etiopathogenesis of this illness is not fully characterized, the prognostic factors enabling treatment decisions have not been well documented. Accurately predicting the progression of the disease would aid in appropriate patient categorization and thus help determine the best treatment option. Here, we have introduced a proteomic approach utilizing data-independent acquisition mass spectrometry (DIA-MS) to identify the serum proteins that are closely associated with COVID-19 prognosis. Twenty-seven proteins were differentially expressed between severely ill COVID-19 patients with an adverse or favorable prognosis. Ingenuity Pathway Analysis revealed that 15 of the 27 proteins might be regulated by cytokine signaling relevant to interleukin (IL)-1ß, IL-6, and tumor necrosis factor (TNF), and their differential expression was implicated in the systemic inflammatory response and in cardiovascular disorders. We further evaluated practical predictors of the clinical prognosis of severe COVID-19 patients. Subsequent ELISA assays revealed that CHI3L1 and IGFALS may serve as highly sensitive prognostic markers. Our findings can help formulate a diagnostic approach for accurately identifying COVID-19 patients with severe disease and for providing appropriate treatment based on their predicted prognosis.


Subject(s)
Biomarkers/blood , COVID-19 Serological Testing/methods , COVID-19/blood , Gene Expression Profiling , Proteomics/methods , Chitinase-3-Like Protein 1/metabolism , Enzyme-Linked Immunosorbent Assay , Gas Chromatography-Mass Spectrometry , Gene Expression Regulation , Humans , Inflammation , Interleukin-1beta/biosynthesis , Interleukin-6/biosynthesis , Prognosis , SARS-CoV-2 , Tumor Necrosis Factor-alpha/biosynthesis , Virus Diseases
3.
J Mass Spectrom ; 56(10): e4782, 2021 Oct.
Article in English | MEDLINE | ID: covidwho-1410026

ABSTRACT

The human respiratory system is a highly complex matrix that exhales many volatile organic compounds (VOCs). Breath-exhaled VOCs are often "unknowns" and possess low concentrations, which make their analysis, peak digging and data processing challenging. We report a new methodology, applied in a proof-of-concept experiment, for the detection of VOCs in breath. For this purpose, we developed and compared four complementary analysis methods based on solid-phase microextraction and thermal desorption (TD) tubes with two GC-mass spectrometer (MS) methods. Using eight model compounds, we obtained an LOD range of 0.02-20 ng/ml. We found that in breath analysis, sampling the exhausted air from Tedlar bags is better when TD tubes are used, not only because of the preconcentration but also due to the stability of analytes in the TD tubes. Data processing (peak picking) was based on two data retrieval approaches with an in-house script written for comparison and differentiation between two populations: sick and healthy. We found it best to use "raw" AMDIS deconvolution data (.ELU) rather than its NIST (.FIN) identification data for comparison between samples. A successful demonstration of this method was conducted in a pilot study (n = 21) that took place in a closed hospital ward (Covid-19 ward) with the discovery of four potential markers. These preliminary findings, at the molecular level, demonstrate the capabilities of our method and can be applied in larger and more comprehensive experiments in the omics world.


Subject(s)
Breath Tests/methods , COVID-19/diagnosis , Gas Chromatography-Mass Spectrometry/methods , Volatile Organic Compounds/analysis , Biomarkers/analysis , COVID-19 Testing/methods , Female , Humans , Male , Pilot Projects , SARS-CoV-2/isolation & purification , Software , Solid Phase Microextraction/methods
4.
Int J Mol Sci ; 22(9)2021 Apr 22.
Article in English | MEDLINE | ID: covidwho-1389396

ABSTRACT

Chloroxylenol (PCMX) is applied as a preservative and disinfectant in personal care products, currently recommended for use to inactivate the SARS-CoV-2 virus. Its intensive application leads to the release of PCMX into the environment, which can have a harmful impact on aquatic and soil biotas. The aim of this study was to assess the mechanism of chloroxylenol biodegradation by the fungal strains Cunninghamella elegans IM 1785/21GP and Trametes versicolor IM 373, and investigate the ecotoxicity of emerging by-products. The residues of PCMX and formed metabolites were analysed using GC-MS. The elimination of PCMX in the cultures of tested microorganisms was above 70%. Five fungal by-products were detected for the first time. Identified intermediates were performed by dechlorination, hydroxylation, and oxidation reactions catalysed by cytochrome P450 enzymes and laccase. A real-time quantitative PCR analysis confirmed an increase in CYP450 genes expression in C. elegans cells. In the case of T. versicolor, spectrophotometric measurement of the oxidation of 2,20-azino-bis (3-ethylbenzthiazoline-6-sulfonic acid) (ABTS) showed a significant rise in laccase activity during PCMX elimination. Furthermore, with the use of bioindicators from different ecosystems (Daphtoxkit F and Phytotoxkit), it was revealed that the biodegradation process of PCMX had a detoxifying nature.


Subject(s)
Cunninghamella/metabolism , Trametes/metabolism , Xylenes/metabolism , Animals , Cytochrome P-450 Enzyme System/genetics , Cytochrome P-450 Enzyme System/metabolism , Daphnia/drug effects , Daphnia/physiology , Fungal Proteins/genetics , Fungal Proteins/metabolism , Gas Chromatography-Mass Spectrometry , Gene Expression Regulation , Laccase/metabolism , Oxidation-Reduction , Toxicity Tests , Xylenes/analysis , Xylenes/pharmacology
5.
Molecules ; 26(17)2021 Aug 28.
Article in English | MEDLINE | ID: covidwho-1374472

ABSTRACT

This study aims to identify and isolate the secondary metabolites of Zingiber officinale using GC-MS, preparative TLC, and LC-MS/MS methods, to evaluate the inhibitory potency on SARS-CoV-2 3 chymotrypsin-like protease enzyme, as well as to study the molecular interaction and stability by using docking and molecular dynamics simulations. GC-MS analysis suggested for the isolation of terpenoids compounds as major compounds on methanol extract of pseudostems and rhizomes. Isolation and LC-MS/MS analysis identified 5-hydro-7, 8, 2'-trimethoxyflavanone (9), (E)-hexadecyl-ferulate (1), isocyperol (2), N-isobutyl-(2E,4E)-octadecadienamide (3), and nootkatone (4) from the rhizome extract, as well as from the leaves extract with the absence of 9. Three known steroid compounds, i.e., spinasterone (7), spinasterol (8), and 24-methylcholesta-7-en-3ß-on (6), were further identified from the pseudostem extract. Molecular docking showed that steroids compounds 7, 8, and 6 have lower predictive binding energies (MMGBSA) than other metabolites with binding energy of -87.91, -78.11, and -68.80 kcal/mole, respectively. Further characterization on the single isolated compound by NMR showed that 6 was identified and possessed 75% inhibitory activity on SARS-CoV-2 3CL protease enzyme that was slightly different with the positive control GC376 (77%). MD simulations showed the complex stability with compound 6 during 100 ns simulation time.


Subject(s)
COVID-19/drug therapy , Coronavirus 3C Proteases/antagonists & inhibitors , Coronavirus Protease Inhibitors/pharmacology , Ginger/chemistry , Plant Extracts/pharmacology , Coronavirus 3C Proteases/metabolism , Coronavirus 3C Proteases/ultrastructure , Coronavirus Protease Inhibitors/chemistry , Coronavirus Protease Inhibitors/isolation & purification , Coronavirus Protease Inhibitors/therapeutic use , Crystallography, X-Ray , Enzyme Assays , Gas Chromatography-Mass Spectrometry , Humans , Magnetic Resonance Spectroscopy , Molecular Docking Simulation , Molecular Dynamics Simulation , Plant Extracts/chemistry , Plant Extracts/isolation & purification , Plant Extracts/therapeutic use , Pyrrolidines/pharmacology , SARS-CoV-2/drug effects , SARS-CoV-2/enzymology , Structure-Activity Relationship , Sulfonic Acids/pharmacology
6.
Int J Mol Sci ; 22(8)2021 Apr 13.
Article in English | MEDLINE | ID: covidwho-1298161

ABSTRACT

The use of the new psychoactive substances is continuously growing and the implementation of accurate and sensible analysis in biological matrices of users is relevant and fundamental for clinical and forensic purposes. Two different analytical technologies, high-sensitivity gas chromatography-mass spectrometry (GC-MS) and ultra-high-performance liquid chromatography-high-resolution mass spectrometry (UHPLC-HRMS) were used for a screening analysis of classic drugs and new psychoactive substances and their metabolites in urine of formed heroin addicts under methadone maintenance therapy. Sample preparation involved a liquid-liquid extraction. The UHPLC-HRMS method included Accucore™ phenyl Hexyl (100 × 2.1 mm, 2.6 µm, Thermo, USA) column with a gradient mobile phase consisting of mobile phase A (ammonium formate 2 mM in water, 0.1% formic acid) and mobile phase B (ammonium formate 2 mM in methanol/acetonitrile 50:50 (v/v), 0.1% formic acid) and a full-scan data-dependent MS2 (ddMS2) mode for substances identification (mass range 100-1000 m/z). The GC-MS method employed an ultra-Inert Intuvo GC column (HP-5MS UI, 30 m, 250 µm i.d, film thickness 0.25 µm; Agilent Technologies, Santa Clara, CA, USA) and electron-impact (EI) mass spectra were recorded in total ion monitoring mode (scan range 40-550 m/z). Urine samples from 296 patients with a history of opioid use disorder were examined. Around 80 different psychoactive substances and/or metabolites were identified, being methadone and metabolites the most prevalent ones. The possibility to screen for a huge number of psychotropic substances can be useful in suspected drug related fatalities or acute intoxication/exposure occurring in emergency departments and drug addiction services.


Subject(s)
Gas Chromatography-Mass Spectrometry , Psychotropic Drugs/urine , Analgesics, Opioid/urine , Chromatography, High Pressure Liquid , Humans , Methadone/urine , Substance-Related Disorders/urine
7.
Molecules ; 26(12)2021 Jun 12.
Article in English | MEDLINE | ID: covidwho-1282536

ABSTRACT

This study aimed at an experimental design of response surface methodology (RSM) in the optimization of the dominant volatile fraction of Greek thyme honey using solid-phase microextraction (SPME) and analyzed by gas chromatography-mass spectrometry (GC-MS). For this purpose, a multiple response optimization was employed using desirability functions, which demand a search for optimal conditions for a set of responses simultaneously. A test set of eighty thyme honey samples were analyzed under the optimum conditions for validation of the proposed model. The optimized combination of isolation conditions was the temperature (60 °C), equilibration time (15 min), extraction time (30 min), magnetic stirrer speed (700 rpm), sample volume (6 mL), water: honey ratio (1:3 v/w) with total desirability over 0.50. It was found that the magnetic stirrer speed, which has not been evaluated before, had a positive effect, especially in combination with other factors. The above-developed methodology proved to be effective in the optimization of isolation of specific volatile compounds from a difficult matrix, like honey. This study could be a good basis for the development of novel RSM for other monofloral honey samples.


Subject(s)
Honey/analysis , Solid Phase Microextraction/methods , Volatile Organic Compounds/analysis , Gas Chromatography-Mass Spectrometry/methods , Greece , Thymus Plant/metabolism
8.
Chem Biodivers ; 17(11): e2000707, 2020 Nov.
Article in English | MEDLINE | ID: covidwho-1193067

ABSTRACT

Lodoicea maldivica (J.F.Gmel.) Pers. (Arecaceae), 'Coco de Mer', is a palm, growing as endemic in the Seychelles islands. Its fruit weighs up to 20 kg and is characterized by a fleshy and fibrous envelope surrounding the nutlike portion. The present work combines a morpho-anatomical and a phytochemical analysis of the fruit exocarp and mesocarp. The exocarp is composed by a layer of palisade cells. The mesocarp is characterized by vascular bundles and by sclereids. In the aerenchyma, the internal zone of the mesocarp, cells aggregates were positive to phenols, while idioblasts were positive to terpenes. We performed a GC/MS analysis with a semi-quantitative relative amount calculation of the recorded compounds. The GC/MS essential oil profile revealed the dominance of acyclic sesquiterpenoids (53.95 %), followed by bicyclic sesquiterpenoids (31.69 %), monoterpenes (11.89 %) and monocyclic sesquiterpenoids (2.44 %). The terpenes detected in higher amounts, ß-caryophyllene and bicyclogermacrene, are known for activity against insect larvae, but have been proposed as antiviral candidates against SARS-CoV-2. The third compound in amount, aromadendrene, is active against bacteria and, again, known to possess insecticidal properties.


Subject(s)
Cocos/chemistry , Fruit/chemistry , Oils, Volatile/analysis , Anti-Bacterial Agents/analysis , Antiviral Agents/analysis , Azulenes/analysis , Betacoronavirus/drug effects , COVID-19 , Cocos/ultrastructure , Coronavirus Infections/drug therapy , Fruit/ultrastructure , Gas Chromatography-Mass Spectrometry , Humans , Insecticides/analysis , Monoterpenes/analysis , Pandemics , Pneumonia, Viral/drug therapy , SARS-CoV-2 , Sesquiterpenes/analysis
9.
J Pharmacol Toxicol Methods ; 108: 106949, 2021.
Article in English | MEDLINE | ID: covidwho-1045104

ABSTRACT

A vortex assisted spraying based fine droplet formation liquid phase microextraction (VA-SFDF-LPME) method was developed to determine chloroquine phosphate at trace levels in human serum, urine and saliva samples by gas chromatography-mass spectrometry (GC-MS) with single quadrupole mass analyzer. In the first part, several liquid phase microextraction (LPME) and magnetic solid phase extraction (MSPE) methods were compared to each other in order to observe their extraction ability for the analyte. VA-SFDF-LPME method was selected as an efficient and easy extraction method due to its higher extraction efficiency. Optimization studies were carried out for the parameters such as extraction solvent type, sodium hydroxide volume/concentration, sample volume, spraying number and mixing type/period. Tukey's method based on post hoc test was applied to all experimental data for the selection of optimum values. Optimum extraction parameters were found to be 12 mL initial sample volume, two sprays of dichloromethane, 0.75 mL of 60 g/kg sodium hydroxide and 15 s vortex. Under the optimum conditions, limit of detection and quantification (LOD and LOQ) were calculated as 2.8 and 9.2 µg/kg, respectively. Detection power of the GC-MS system was increased by approximately 317 folds with the developed extraction/preconcentration method. The applicability and accuracy of the proposed method was evaluated by spiking experiments and percent recovery results for human urine, serum and saliva samples were found in the range of 90.9% and 114.0% with low standard deviation values (1.9-9.4).


Subject(s)
Chloroquine , Liquid Phase Microextraction , Chloroquine/analogs & derivatives , Gas Chromatography-Mass Spectrometry , Humans , Limit of Detection , Saliva
10.
Metabolism ; 118: 154739, 2021 05.
Article in English | MEDLINE | ID: covidwho-1117306

ABSTRACT

BACKGROUND: Metabolism is critical for sustaining life, immunity and infection, but its role in COVID-19 is not fully understood. METHODS: Seventy-nine COVID-19 patients, 78 healthy controls (HCs) and 30 COVID-19-like patients were recruited in a prospective cohort study. Samples were collected from COVID-19 patients with mild or severe symptoms on admission, patients who progressed from mild to severe symptoms, and patients who were followed from hospital admission to discharge. The metabolome was assayed using gas chromatography-mass spectrometry. RESULTS: Serum butyric acid, 2-hydroxybutyric acid, l-glutamic acid, l-phenylalanine, l-serine, l-lactic acid, and cholesterol were enriched in COVID-19 and COVID-19-like patients versus HCs. Notably, d-fructose and succinic acid were enriched, and citric acid and 2-palmitoyl-glycerol were depleted in COVID-19 patients compared to COVID-19-like patients and HCs, and these four metabolites were not differentially distributed in non-COVID-19 groups. COVID-19 patients had enriched 4-deoxythreonic acid and depleted 1,5-anhydroglucitol compared to HCs and enriched oxalic acid and depleted phosphoric acid compared to COVID-19-like patients. A combination of d-fructose, citric acid and 2-palmitoyl-glycerol distinguished COVID-19 patients from HCs and COVID-19-like patients, with an area under the curve (AUC) > 0.92 after validation. The combination of 2-hydroxy-3-methylbutyric acid, 3-hydroxybutyric acid, cholesterol, succinic acid, L-ornithine, oleic acid and palmitelaidic acid predicted patients who progressed from mild to severe COVID-19, with an AUC of 0.969. After discharge, nearly one-third of metabolites were recovered in COVID-19 patients. CONCLUSIONS: The serum metabolome of COVID-19 patients is distinctive and has important value in investigating pathogenesis, determining a diagnosis, predicting severe cases, and improving treatment.


Subject(s)
COVID-19/metabolism , Metabolome , SARS-CoV-2 , Adult , Aged , Amino Acids/blood , COVID-19/drug therapy , Cholesterol/blood , Female , Fructose/blood , Gas Chromatography-Mass Spectrometry , Humans , Hydroxybutyrates/blood , Lactic Acid/blood , Male , Middle Aged , Prospective Studies
11.
Drug Test Anal ; 13(4): 734-746, 2021 Apr.
Article in English | MEDLINE | ID: covidwho-1107629

ABSTRACT

The illicit drug overdose crisis in North America continues to devastate communities with fentanyl detected in the majority of illicit drug overdose deaths. The COVID-19 pandemic has heightened concerns of even greater unpredictability in the drug supplies and unprecedented rates of overdoses. Portable drug-checking technologies are increasingly being integrated within overdose prevention strategies. These emerging responses are raising new questions about which technologies to pursue and what service models can respond to the current risks and contexts. In what has been referred to as the epicenter of the overdose crisis in Canada, a multi-technology platform for drug checking is being piloted in community settings using a suite of chemical analytical methods to provide real-time harm reduction. These include infrared absorption, Raman scattering, gas chromatography with mass spectrometry, and antibody-based test strips. In this Perspective, we illustrate some advantages and challenges of using multiple techniques for the analysis of the same sample, and provide an example of a data analysis and visualization platform that can unify the presentation of the results and enable deeper analysis of the results. We also highlight the implementation of a various service models that co-exist in a research setting, with particular emphasis on the way that drug checking technicians and harm reduction workers interact with service users. Finally, we provide a description of the challenges associated with data interpretation and the communication of results to a diverse audience.


Subject(s)
Drug Overdose/diagnosis , Illicit Drugs/analysis , Substance Abuse Detection/methods , COVID-19/epidemiology , Drug Overdose/epidemiology , Gas Chromatography-Mass Spectrometry/instrumentation , Gas Chromatography-Mass Spectrometry/methods , Humans , Pilot Projects , Point-of-Care Testing , Reagent Strips/analysis , Spectrophotometry, Infrared/instrumentation , Spectrophotometry, Infrared/methods , Spectrum Analysis, Raman/instrumentation , Spectrum Analysis, Raman/methods , Substance Abuse Detection/instrumentation
12.
IEEE Pulse ; 11(3): 7-11, 2020.
Article in English | MEDLINE | ID: covidwho-1093631

ABSTRACT

Your breath gives away a lot of information. Besides betraying that you've had garlic or onions for lunch, it also contains volatile organic compounds (VOCs) that provide quite telling biomarkers of disease. Building on the potential capability of VOCs to detect illness, the U.K. company Owlstone Medical is now developing a testing platform called Breath Biopsy [1] as a noninvasive diagnostic method and is collaborating with clinicians, researchers, and other biomedical companies around the world on its potential application for early detection of various cancers, respiratory illnesses, and immune diseases.


Subject(s)
Biomarkers/analysis , Breath Tests , Early Diagnosis , Volatile Organic Compounds/analysis , COVID-19/diagnosis , Gas Chromatography-Mass Spectrometry , Humans , Neoplasms/diagnosis
13.
Anal Chim Acta ; 1152: 338267, 2021 Apr 01.
Article in English | MEDLINE | ID: covidwho-1056120

ABSTRACT

Although SARS-CoV-2 can invade the intestine, though its effect on digestion and absorption is not fully understood. In the present study, 56 COVID-19 patients and 47 age- and sex-matched healthy subjects were divided into a discovery cohort and a validation cohort. Blood, faeces and clinical information were collected from the patients in the hospital and at discharge. The faecal metabolome was analysed using gas chromatography-mass spectrometry, and Spearman's correlation analyses of clinical features, the serum metabolome, and the faecal micro- and mycobiota were conducted. The results showed that, the faeces of COVID-19 patients were enriched with important nutrients that should be metabolized or absorbed, such as sucrose and 2-palmitoyl-glycerol; diet-related components that cannot be synthesized by humans, such as 1,5-anhydroglucitol and D-pinitol; and harmful metabolites, such as oxalate, were also detected. In contrast, purine metabolites such as deoxyinosine and hypoxanthine, low-water-soluble long-chain fatty alcohols/acids such as behenic acid, compounds rarely occurring in nature such as D-allose and D-arabinose, and microbe-related compounds such as 2,4-di-tert-butylphenol were depleted in the faeces of COVID-19 patients. Moreover, these metabolites significantly correlated with altered serum metabolites such as oxalate and gut microbesincluding Ruminococcaceae, Actinomyces, Sphingomonas and Aspergillus. Although levels of several faecal metabolites, such as sucrose, 1,5-anhydroglucitol and D-pinitol, of discharged patients were not different from those of healthy controls (HCs), those of oxalate and 2-palmitoyl-glycerol did differ. Therefore, alterations in the faecal metabolome of COVID-19 patients may reflect malnutrition and intestinal inflammation and warrant greater attention. The results of present study provide new insights into the pathogenesis and treatment of COVID-19.


Subject(s)
COVID-19/physiopathology , Dysbiosis/diagnosis , Feces/chemistry , Gastrointestinal Microbiome/physiology , Metabolome/physiology , Adult , Bacteria/metabolism , Cohort Studies , Dysbiosis/physiopathology , Feces/microbiology , Female , Fungi/metabolism , Gas Chromatography-Mass Spectrometry , Humans , Male , Middle Aged , SARS-CoV-2
14.
Talanta ; 225: 122038, 2021 Apr 01.
Article in English | MEDLINE | ID: covidwho-989274

ABSTRACT

Demand for high quality Basmati rice has increased significantly in the last decade. This commodity is highly vulnerable to fraud, especially in the post COVID-19 era. A unique two-tiered analytical system comprised of rapid on-site screening of samples using handheld portable Near-infrared NIR and laboratory confirmatory technique using a Head space gas chromatography mass spectrometry (HS-GC-MS) strategy for untargeted analysis was developed. Chemometric models built using NIR data correctly predicted nearly 100% of Pusa 1121 and Taraori, two high value types of Basmati, from potential adulterants. Furthermore, rice VOC profile fingerprints showed very good classification (R2 >0.9, Q2 > 0.9, Accuracy > 0.99) for these high quality Basmati varieties from potential adulterant varieties with aldehydes identified as key VOC marker compounds. Using a two-tiered system of a rapid method for on-site screening of many samples alongside a laboratory-based confirmatory method can classify Basmati rice varieties, protecting the supply chain from fraud.


Subject(s)
COVID-19/prevention & control , Food Analysis/methods , Gas Chromatography-Mass Spectrometry/methods , Oryza/chemistry , SARS-CoV-2/isolation & purification , Volatile Organic Compounds/analysis , COVID-19/epidemiology , COVID-19/virology , Fraud/prevention & control , Humans , India , Oryza/classification , Pandemics , Reproducibility of Results , SARS-CoV-2/physiology
15.
J Hazard Mater ; 402: 123472, 2021 01 15.
Article in English | MEDLINE | ID: covidwho-653833

ABSTRACT

The public has started to increasingly scrutinize the proper disposal and treatment of rapidly growing medical wastes, in particular, given the COVID-19 pandemic, raised awareness, and the advances in the health sector. This research aimed to characterize pyrolysis drivers, behaviors, products, reaction mechanisms, and pathways via TG-FTIR and Py-GC/MS analyses as a function of the two medical plastic wastes of syringes (SY) and medical bottles (MB), conversion degree, degradation stage, and the four heating rates (5,10, 20, and 40 °C/min). SY and MB pyrolysis ranged from 394.4 to 501 and from 417.9 to 517 °C, respectively. The average activation energy was 246.5 and 268.51 kJ/mol for the SY and MB devolatilization, respectively. MB appeared to exhibit a better pyrolysis performance with a higher degradation rate and less residues. The most suitable reaction mechanisms belonged to a geometrical contraction model (R2) for the SY pyrolysis and to a nucleation growth model (A1.2) for the MB pyrolysis. The main evolved gases were C4-C24 alkenes and dienes for SY and C6-C41 alkanes and C8-C41 alkenes for MB. The pyrolysis dynamics and reaction pathways of the medical plastic wastes have important implications for waste stream reduction, pollution control, and reactor optimization.


Subject(s)
Gases/chemistry , Medical Waste , Plastics/chemistry , Pyrolysis , COVID-19/epidemiology , COVID-19/virology , Gas Chromatography-Mass Spectrometry , Kinetics , SARS-CoV-2/isolation & purification , Spectroscopy, Fourier Transform Infrared , Thermodynamics , Thermogravimetry
16.
Molecules ; 25(17)2020 Aug 28.
Article in English | MEDLINE | ID: covidwho-740497

ABSTRACT

A pandemic caused by the novel coronavirus (SARS-CoV-2 or COVID-19) began in December 2019 in Wuhan, China, and the number of newly reported cases continues to increase. More than 19.7 million cases have been reported globally and about 728,000 have died as of this writing (10 August 2020). Recently, it has been confirmed that the SARS-CoV-2 main protease (Mpro) enzyme is responsible not only for viral reproduction but also impedes host immune responses. The Mpro provides a highly favorable pharmacological target for the discovery and design of inhibitors. Currently, no specific therapies are available, and investigations into the treatment of COVID-19 are lacking. Therefore, herein, we analyzed the bioactive phytocompounds isolated by gas chromatography-mass spectroscopy (GC-MS) from Tinospora crispa as potential COVID-19 Mpro inhibitors, using molecular docking study. Our analyses unveiled that the top nine hits might serve as potential anti-SARS-CoV-2 lead molecules, with three of them exerting biological activity and warranting further optimization and drug development to combat COVID-19.


Subject(s)
Antiviral Agents/chemistry , Betacoronavirus/chemistry , Phytochemicals/chemistry , Protease Inhibitors/chemistry , Tinospora/chemistry , Viral Nonstructural Proteins/antagonists & inhibitors , Antiviral Agents/classification , Antiviral Agents/isolation & purification , Antiviral Agents/pharmacology , Betacoronavirus/drug effects , Betacoronavirus/enzymology , COVID-19 , Catalytic Domain , Coronavirus 3C Proteases , Coronavirus Infections/drug therapy , Cysteine Endopeptidases/chemistry , Cysteine Endopeptidases/genetics , Cysteine Endopeptidases/metabolism , Drug Discovery , Gas Chromatography-Mass Spectrometry , Gene Expression , Humans , Kinetics , Molecular Docking Simulation , Pandemics , Phytochemicals/classification , Phytochemicals/isolation & purification , Phytochemicals/pharmacology , Pneumonia, Viral/drug therapy , Protease Inhibitors/classification , Protease Inhibitors/isolation & purification , Protease Inhibitors/pharmacology , Protein Binding , Protein Interaction Domains and Motifs , Protein Structure, Secondary , SARS-CoV-2 , Substrate Specificity , Thermodynamics , Viral Nonstructural Proteins/chemistry , Viral Nonstructural Proteins/genetics , Viral Nonstructural Proteins/metabolism
18.
J Breath Res ; 14(4): 041001, 2020 07 21.
Article in English | MEDLINE | ID: covidwho-682126

ABSTRACT

The COVID-19 pandemic has highlighted the importance of rapid, cost effective, accurate, and non-invasive testing for viral infections. Volatile compounds (VCs) have been suggested for several decades as fulfilling these criteria. However currently very little work has been done in trying to diagnose viral infections using VCs. Much of the work carried out to date involves the differentiation of bacterial and viral sources of infection and often the detection of bacterial and viral co-infection. However, this has usually been done in vitro and very little work has involved the use of human participants. Viruses hijack the host cell metabolism and do not produce their own metabolites so identifying virus specific VCs is at best a challenging task. However, there are proteins and lipids that are potential candidates as markers of viral infection. The current understanding is that host cell glycolysis is upregulated under viral infection to increase the available energy for viral replication. There is some evidence that viral infection leads to the increase of production of fatty acids, alkanes, and alkanes related products. For instance, 2,3-butandione, aldehydes, 2,8-dimethyl-undecane and n-propyl acetate have all been correlated with viral infection. Currently, the literature points to markers of oxidative stress (e.g. nitric oxide, aldehydes etc) being the most useful in the determination of viral infection. The issue, however, is that there are also many other conditions that can lead to oxidative stress markers being produced. In this review a range of (mainly mass spectrometric) methods are discussed for viral detection in breath, including breath condensate. Currently MALDI-ToF-MS is likely to be the preferred method for the identification of viral strains and variants of those strains, however it is limited by its need for the viral strains to have been sequenced and logged in a database.


Subject(s)
Breath Tests/methods , Virus Diseases/diagnosis , Aldehydes/metabolism , Animals , Betacoronavirus , Biomarkers/metabolism , COVID-19 , COVID-19 Testing , Clinical Laboratory Techniques , Coronavirus Infections/diagnosis , Coronavirus Infections/metabolism , Gas Chromatography-Mass Spectrometry , Hepatitis B/diagnosis , Hepatitis B/metabolism , Humans , Influenza, Human/diagnosis , Influenza, Human/metabolism , Mass Spectrometry , Nitric Oxide/metabolism , Orthomyxoviridae Infections/diagnosis , Orthomyxoviridae Infections/metabolism , Oxidative Stress , Pandemics , Picornaviridae Infections/diagnosis , Picornaviridae Infections/metabolism , Pneumonia, Viral/diagnosis , Pneumonia, Viral/metabolism , Rotavirus Infections/diagnosis , Rotavirus Infections/metabolism , SARS-CoV-2 , Spectrometry, Mass, Electrospray Ionization , Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization , Swine , Virus Diseases/metabolism , Viruses
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