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Title:
Computational search for potential COVID-19 drugs from FDA-approved drugs and small molecules of natural origin identifies several anti-virals and plant products | Journal of Biosciences
Description:
The world is currently facing the COVID-19 pandemic, for which mild symptoms include fever and dry cough. In severe cases, it could lead to pneumonia and ultimately death in some instances. Moreover, the causative pathogen is highly contagious and there are no drugs or vaccines for it yet. The pathogen, SARS-CoV-2, is one of the human coronaviruses which was identified to infect humans first in December 2019. SARS-CoV-2 shares evolutionary relationship to other highly pathogenic viruses such as Severe Acute Respiratory Syndrome (SARS) and Middle East respiratory syndrome (MERS). We have exploited this similarity to model a target non-structural protein, NSP1, since it is implicated in the regulation of host gene expression by the virus and hijacking of host machinery. We next interrogated the capacity to repurpose around 2300 FDA-approved drugs and more than 3,00,000 small molecules of natural origin towards drug identification through virtual screening and molecular dynamics. Interestingly, we observed simple molecules like lactose, previously known anti-virals and few secondary metabolites of plants as promising hits. These herbal plants are already practiced in Ayurveda over centuries to treat respiratory problems and inflammation. Disclaimer: we would not like to recommend uptake of these small molecules for suspect COVID patients until it is approved by competent national or international authorities.
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nsp, article, protein, google, scholar, pubmed, simulation, figure, site, compounds, residues, docking, drugs, cas, covid, sarscov, host, binding, interactions, supplementary, natural, deep, screening, coronavirus, ligand, fdaapproved, shown, viral, acid, drug, interaction, shallow, virtual, sequence, database, time, glycyrrhizic, analysis, antiviral, complex, central, potential, virus, narayanan, esculin, sars, model, molecular, stable, molecules,
Topics {โ๏ธ}
vikas tiwariย &ย ramanathan sowdhamini articles/news-articles/2020/3/covid-19-vaccine-tracker high-fat diet-fed mice nsp1-induced rna cleavage /articles/8-experimental-coronavirus-treatments insulin-dependent diabetes mellitus sars-coronavirus-host interactome pathogenic human-cov strain degrading ifn-beta mrna broad-spectrum neutralization activity receptor-grid generation module supplementary figures s1โs35 nose-hoover chain method fda-approved drugs binding fda-approved drug library herbal plants provide host gene expression anti-inflammatory anti-allergic high-throughput virtual screening fda-approved drugs docked suggesting strong drug-likeliness enables host-pathogen interaction viral gene expression protein-ligand interactions measured deoxy-thymidine analog shown prosa profile martyna-tobias-klein method human respiratory disease related subjects rational design fda-approved ligands docked herbal plants upper respiratory tract rna polymerase inhibitor privacy choices/manage cookies nsp1-shallow-glycyrrhizic acid pan-coronavirus inhibitors severe respiratory potent anti-inflammatory treatment glycyrrhizic acid-nsp1 interactions accurate binding-site identification predicted natural products protecting viral rna adme related properties host mrna degradation treat respiratory problems 2018 broad-spectrum neutralization potential drug-repurposing stable protein-ligand interactions open reading frames
Questions {โ}
- 2020 Colchicine as a potent anti-inflammatory treatment in COVID-19: can we teach an old dog new tricks?
- Natural Products as Potential Leads Against Coronaviruses: Could They be Encouraging Structural Models Against SARS-CoV-2?
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headline:Computational search for potential COVID-19 drugs from FDA-approved drugs and small molecules of natural origin identifies several anti-virals and plant products
description:The world is currently facing the COVID-19 pandemic, for which mild symptoms include fever and dry cough. In severe cases, it could lead to pneumonia and ultimately death in some instances. Moreover, the causative pathogen is highly contagious and there are no drugs or vaccines for it yet. The pathogen, SARS-CoV-2, is one of the human coronaviruses which was identified to infect humans first in December 2019. SARS-CoV-2 shares evolutionary relationship to other highly pathogenic viruses such as Severe Acute Respiratory Syndrome (SARS) and Middle East respiratory syndrome (MERS). We have exploited this similarity to model a target non-structural protein, NSP1, since it is implicated in the regulation of host gene expression by the virus and hijacking of host machinery. We next interrogated the capacity to repurpose around 2300 FDA-approved drugs and more than 3,00,000 small molecules of natural origin towards drug identification through virtual screening and molecular dynamics. Interestingly, we observed simple molecules like lactose, previously known anti-virals and few secondary metabolites of plants as promising hits. These herbal plants are already practiced in Ayurveda over centuries to treat respiratory problems and inflammation. Disclaimer: we would not like to recommend uptake of these small molecules for suspect COVID patients until it is approved by competent national or international authorities.
datePublished:2020-07-17T00:00:00Z
dateModified:2020-07-17T00:00:00Z
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Anti-virals
drug design
herbal plants
repurposing drugs
SARS-CoV-2
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general
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Plant Sciences
Microbiology
Cell Biology
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headline:Computational search for potential COVID-19 drugs from FDA-approved drugs and small molecules of natural origin identifies several anti-virals and plant products
description:The world is currently facing the COVID-19 pandemic, for which mild symptoms include fever and dry cough. In severe cases, it could lead to pneumonia and ultimately death in some instances. Moreover, the causative pathogen is highly contagious and there are no drugs or vaccines for it yet. The pathogen, SARS-CoV-2, is one of the human coronaviruses which was identified to infect humans first in December 2019. SARS-CoV-2 shares evolutionary relationship to other highly pathogenic viruses such as Severe Acute Respiratory Syndrome (SARS) and Middle East respiratory syndrome (MERS). We have exploited this similarity to model a target non-structural protein, NSP1, since it is implicated in the regulation of host gene expression by the virus and hijacking of host machinery. We next interrogated the capacity to repurpose around 2300 FDA-approved drugs and more than 3,00,000 small molecules of natural origin towards drug identification through virtual screening and molecular dynamics. Interestingly, we observed simple molecules like lactose, previously known anti-virals and few secondary metabolites of plants as promising hits. These herbal plants are already practiced in Ayurveda over centuries to treat respiratory problems and inflammation. Disclaimer: we would not like to recommend uptake of these small molecules for suspect COVID patients until it is approved by competent national or international authorities.
datePublished:2020-07-17T00:00:00Z
dateModified:2020-07-17T00:00:00Z
pageStart:1
pageEnd:18
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Anti-virals
drug design
herbal plants
repurposing drugs
SARS-CoV-2
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general
Biomedicine
Zoology
Plant Sciences
Microbiology
Cell Biology
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