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A model anti-pandemic portal for scientists & public
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Last updated: 2022 Jan 4
Total hit(s): 972
The significant immune escape of pseudotyped SARS-CoV-2 variant Omicron
The emergence of Omicron/BA.1 has brought new challenges to fight against SARS-CoV-2. A large number of mutations in the Spike protein suggest that its susceptibility to immune protection elicited by the existing COVID-19 infection and vaccines may be altered.
Emerg Microbes Infect
Ozone gas applied through nebulization as adjuvant treatment for lung respiratory diseases due to COVID-19 infections: a prospective randomized trial
The objective of this study was to provide lung disinfection by nebulizing ozone gas with distilled water and olive oil for patients who have clinical symptoms due to coronavirus disease 2019 (COVID-19) 30 patients who met the study criteria were prospectively evaluated. A statistically significant difference was found in the length of stay in hospital, change in C-reactive protein, polymerase chain reaction results after 5 days, and computed tomography scores between two groups.
Med Gas Res
Structure-property relationship in thioxotriaza-spiro derivative: Crystal structure and molecular docking analysis against SARS-CoV-2 main protease
Structure and non-covalent interactions in thioxotriaza-spiroderivative (DZ2) are investigated by single crystal structure anslysis and computational approaches. The binding affinity of -6.7kcal/mol is observed, attributed to hydrogen bonding and hydrophobic interactions between the ligand and amino acid residues of the receptor.
J Mol Struct
2022 Feb 15
Design and synthesis of heterocyclic azole based bioactive compounds: Molecular structures, quantum simulation, and mechanistic studies through docking as multi-target inhibitors of SARS-CoV-2 and cytotoxicity
Two heterocyclic azole compounds were well characterized by analytical and spectroscopic tools. The binding efficiency of the compounds with the molecular targets was comparable with that of remdesivir (SARS-CoV-2), chloroquine and hydroxychloroquine. SVS1, SVS2 and cisplatin were assessed for their cytotoxicity against a panel of three human cancer cells such as HepG-2 (hepatic carcinoma), T24 (bladder) and EA.hy926 (endothelial) cells using MTT assay.
J Mol Struct
2022 Feb 15
A possible potential COVID-19 drug candidate: Diethyl 2-(2-(2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetyl)hydrazono)malonate: Docking of disordered independent molecules of a novel crystal structure, HSA/DFT/XRD and cytotoxicity
Study reports the synthesis, characterization and importance of a novel diethyl 2-(2-methyl-2-oxoquinoxalin-1(2H)-yl)acetyl)hydrazono)malonate. MQOAHM was characterized by means of various spectroscopic tools ESI-MS, IR, (1)H &(13)C NMR analyses. The high binding score of the molecule was attributed to the multi-hydrogen bond and hydrophobic interactions between the ligand and the receptor's active amino acid residues.
Arab J Chem
MicroRNAs based regulation of cytokine regulating immune expressed genes and their transcription factors in COVID-19
Coronavirus disease 2019 is characterized by the elevation of a broad spectrum of inflammatory mediators associated with poor disease outcomes. We aimed at an in-silico analysis of regulatory microRNA and their transcription factors for these inflammatory genes that may help to devise potential therapeutic strategies in the future.
Computational screening and biochemical analysis of Pistacia integerrima and Pandanus odorifer plants to find effective inhibitors against Receptor-Binding domain (RBD) of the spike protein of SARS-Cov-2
The mortality rate from COVID-19 remains high due to the fourth or fifth wave and the delta variant of the coronavirus. An effective mechanistic investigation in treating this disease is urgently needed. Three phytochemicals, 28-demethyl-beta-amyrone, 24-Noroleana-3,12-diene, and stigmasterol, displayed binding free energy values of-8.3, -7.5 Kcal/mol, respectively, in complexes with the spike protein of SARS-CoV-2.
Arab J Chem
Yeast-expressed recombinant SARS-CoV-2 receptor binding domain RBD203-N1 as a COVID-19 protein vaccine candidate
SARS-CoV-2 protein subunit vaccines are currently being evaluated by multiple manufacturers to address the global vaccine equity gap, and need for low-cost, easy to scale, safe, and effective COVID-19 vaccines. In this paper, we report on the generation of the RBD203-N1 yeast expression construct, which produces a recombinant protein capable of eliciting a robust immune response and protection in mice against infections.
Protein Expr Purif
Molecular docking and dynamic simulations of Cefixime, Etoposide and Nebrodenside A against the pathogenic proteins of SARS-CoV-2
Millions of people were infected and several hundred thousand died of the COVID-19 pandemic across the world. There is no clear targeted drug therapy available for the treatment of the patients. An instantly qualifying approach is needed to utilize the current drugs and isolated compounds. Promising results were obtained via complimentary analysis of molecular dynamics (MD) simulations performed for the complexes of three proteins with etoposide drug.
J Mol Struct
2022 Jan 5
Tracking the amino acid changes of spike proteins across diverse host species of severe acute respiratory syndrome coronavirus 2
SPIKES identified 20 informative physicochemical properties of the spike protein, including information measures for alpha helix and relative mutability, and amino acid and dipeptide compositions. We suggest that alterations of these amino acids between human and animal coronaviruses may provide insights into the development and transmission of SARS-CoV-2 in human and other species.
2022 Jan 21
Synthesis and evaluation of enantiomers of hydroxychloroquine against SARS-CoV-2 in vitro
There is an urgent need for effective and low-toxic antiviral drugs to remedy Remdesivir's limitation. Hydroxychloroquine, a broad spectrum anti-viral drug, showed inhibitory activity against SARS-CoV-2 in some studies. We adopted a drug repurposing strategy and further investigated hydroxy chloroquine.
Bioorg Med Chem
2022 Jan 1
Elevation in sphingolipid upon SARS-CoV-2 infection: possible implications for COVID-19 pathology
SARS-CoV-2 infection induced elevation of SL levels in both cells and sera of infected mice. This elevation could be reversed by treatment with glucosylceramide synthase inhibitors. Levels of sphinganine, sphingosine, GA1, and GM3 were significantly increased in both cell and the murine model.
Life Sci Alliance
Potential therapeutic effect of glucagon-like peptide-1 receptor agonists on COVID-19-induced pulmonary arterial hypertension
" SARS-CoV-2 often causes a ""cytokine storm"" in people with COVID-19, causing inflammatory lung damage and pneumonia, which eventually leads to death. Glucagon like peptide-1 (GLP-1) is well known as an incretin hormone responsible for regulation of blood glucose through its receptor."
Molecular docking and dynamics studies on propolis sulabiroin-A as a potential inhibitor of SARS-CoV-2
Sulabiroin-A can be used as an alternative inhibitor if a new structure of receptor SARS-CoV-2 is used. The molecular dynamics simulation showed that all the ligands are good candidates as inhibitors. There is still a good possibility that sulabiroins could be used in place of quercetin, remdesivir and other ligands.
J King Saud Univ Sci
Use of Micro-Computed Tomography to Visualize and Quantify COVID-19 Vaccine Efficiency in Free-Breathing Hamsters
The SARS-CoV-2 pandemic has impacted the health of humanity after the outbreak in Hubei, China in late December 2019. Recently, a robust Syrian golden hamster model recapitulating COVID-19 was developed in search for effective therapeutics and vaccine candidates. However, overt clinical disease symptoms were largely absent despite high levels of virus replication and associated pathology in the respiratory tract. Therefore, we used micro-computed tomography (CT) to longitudinally visualize lung pathology and to preclinically assess candidate vaccines.
Methods Mol Biol
Molecular Docking and Dynamics Investigations for Identifying Potential Inhibitors of the 3-Chymotrypsin-like Protease of SARS-CoV-2: Repurposing of Approved Pyrimidonic Pharmaceuticals for COVID-19 Treatment
42 pyrimidonic pharmaceuticals (PPs) inhibitory effect of 42 PPs on the 3-chymotrypsin-like protease of SARS-CoV-2. 11 drugs approved by the US Food and Drug Administration showed an excellent binding affinity to the catalytic residues of 3CL(pro) of His41 and Cys145. Citicoline and uridine triacetate showed free binding energies of -25.53 and -7.07 kcal/mol, respectively. Therefore, I recommend that they be repurposed for the fight against COVID-19, following proper experimental and clinical validation.
2021 Dec 9
Screening of potential spike glycoprotein / ACE2 dual antagonists against COVID-19 in silico molecular docking
Traditional Chinese Medicine (TCM) plays an important and effective role in the treatment of COVID-19. The active components of TCM are potential structural basis for the discovery of antiviral drugs. Oleanolic acid, Tryptanthrin, Chrysophanol and Rhein were found to have better spike protein and ACE2 inhibitory activity.
J Virol Methods
2021 Dec 9
A Dual-Color Fluorescent Probe Allows Simultaneous Imaging of Main and Papain-like Proteases of SARS-CoV-2-Infected Cells for Accurate Detection and Rapid Inhibitor Screening
Protease M pro and papain-like protease PL pro play critical roles in SARS-CoV-2 replication. They are promising targets for antiviral inhibitors. Dual-color probe named 3MBP5 is a powerful tool for simultaneous detection of different proteases with value in rapid screening of inhibitors.
Angew Chem Int Ed Engl
2021 Dec 9
A Closer Look at Dexamethasone and the SARS-CoV-2-Induced Cytokine Storm: In Silico Insights of the First Life-Saving COVID-19 Drug
Dexamethasone is the first repurposed corticosteroid with life-saving efficacy in patients with severe SARS-CoV-2 infection. Autoimmune destruction of the lungs triggered by the release of these inflammatory markers often induces acute respiratory distress syndrome (ARDS) ARDS is an emergency condition with a high mortality rate in COVID-19 patients.
2021 Dec 8
Convalescent plasma for treatment of COVID-19: study protocol for an open randomised controlled trial in Sweden
An open randomised controlled trial enrolling patients with COVID-19, who must be SARS-CoV-2 positive in both airway and blood samples. 600 participants will be enrolled to the CP therapy arm and 300 participants to the control arm. The primary endpoint is mortality by day 28 after study inclusion.
2021 Dec 8
Persimmon-derived tannin has antiviral effects and reduces the severity of infection and transmission of SARS-CoV-2 in a Syrian hamster model
Persimmon-derived tannin suppressed SARS-CoV-2 titers measured by plaque assay in vitro in a dose- and time-dependent manner. Inactivating the virus in saliva and the oral cavity represents a reasonable approach to prevent human-to-human transmission because the virus is easily transmitted through oral routes by dispersed saliva.
2021 Dec 8
Emergence of SARS-CoV-2 resistance mutations in a patient who received anti-SARS-COV2 spike protein monoclonal antibodies: a case report
Monoclonal antibodies targeting Spike protein of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) have been designed. It has been noted in vitro that upon exposure to these treatments, mutations could be selected.
BMC Infect Dis
2021 Dec 7
De novo emergence of a remdesivir resistance mutation during treatment of persistent SARS-CoV-2 infection in an immunocompromised patient: A case report
SARS-CoV-2 remdesivir resistance mutations have been generated in vitro but have not been reported in patients receiving treatment with the antiviral agent. Whole genome sequencing identified a mutation, E802D, in the nsp12 RNA-dependent RNA polymerase, which was not present in pre-treatment specimens.
2021 Dec 7
Comparative assessment of favipiravir and remdesivir against human coronavirus NL63 in molecular docking and cell culture models
Human coronavirus NL63 (HCoV-NL63) mainly affects young children and immunocompromised patients, causing morbidity and mortality in a subset of patients. Since no specific treatment is available, this study aims to explore the anti-SARS-coV-2 agents including favipiravir and remdesivir.
2021 Dec 6
Novel piperazine based compounds as potential inhibitors for SARS-CoV-2 Protease Enzyme: Synthesis and molecular docking study
Piperazine-based compounds hybrid with thiadiazole, isatin or with sulfur/nitrogen functionalities were synthesized. The structures of the new compounds were established based on their spectral data and elemental analysis. The present in silico study provided some guidance to facilitate drug design targeting the SARS-CoV-2 main protease.
J Mol Struct
2021 Dec 5