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Identification of 3-chymotrypsin like protease (3CLPro) inhibitors as potential anti-SARS-CoV-2 agents

Vicky Mody, Joanna Ho, Savannah Wills

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Ahmed Mawri, Latasha Lawson, Maximilian C. C. J. C. Ebert, Guillaume M. Fortin, Srujana Rayalam, Shashidharamurthy Taval

2021 · Communications Biology

Biology & medicineDistributed systems
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From the abstract

Abstract Emerging outbreak of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) infection is a major threat to public health. The morbidity is increasing due to lack of SARS-CoV-2 specific drugs. Herein, we have identified potential drugs that target the 3-chymotrypsin like protease (3CLpro), the main protease that is pivotal for the replication of SARS-CoV-2. Computational molecular modeling was used to screen 3987 FDA approved drugs, and 47 drugs were selected to study their inhibitory effects on SARS-CoV-2 specific 3CLpro enzyme in vitro. Our results indicate that boceprevir, ombitasvir, paritaprevir, tipranavir, ivermectin, and micafungin exhibited inhibitory effect towards 3CLpro enzymatic activity. The 100 ns molecular dynamics simulation studies showed that ivermectin may require homodimeric form of 3CLpro enzyme for its inhibitory activity. In summary, these molecules could be useful to develop highly specific therapeutically viable drugs to inhibit the SARS-CoV-2 replication either alone or in combination with drugs specific for other SARS-CoV-2 viral targets.

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4 selected excerpts · 4 total mentions

prohobo
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That is not the effect they're trying to test. Yes, ivermectin is an anti-parasitic, and yes that's probably why there's anecdotal evidence of it working. The reason people are testing it is because it has potential anti-viral properties as well. Researchers discovered that ivermectin is a protease inhibitor - which means it can prevent viral replication when it comes to Covid. The problem, from what I understand, is that no one knows the dose required for that effect to occur, or whether the drug needs to be modified in some way to do so. The new Pfizer anti-viral drug is based on the same protease inhibition mechanism and seems to work very well, but costs hundreds of…
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dollars for a single round of treatment. So, finding a way to make ivermectin work would create an extremely cheap treatment. You talk about misunderstandings but it's funny how badly you misunderstand the situation. Sources: https://pubs.acs.org/doi/abs/10.1021/acsptsci.0c00108# https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp0... https://www.nature.com/articles/s42003-020-01577-x
Original comment Ivermectin Didn’t Reduce Covid-19 Hospitalizations in Largest Trial to Date
evross
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It's interesting to learn about. Other molecules are also found to inhibit replication of 3CL protease in SARS cov-2 [1]. The UK scientific advisory group SAGE published a few months ago that combination therapy might be useful to avoid 'antiviral resistant' strains of SARS cov-2 evolving. Perhaps these 3cl protease inhibitors may be used in combination. [1] https://www.nature.com/articles/s42003-020-01577-x
Original comment Pfizer's oral Covid-19 antiviral cuts hospitalization, death by 85%
hammock
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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7996102/ >Ivermectin was found as a blocker of viral replicase, protease and human TMPRSS2, which could be the biophysical basis behind its antiviral efficiency. https://www.nature.com/articles/s42003-020-01577-x >Our results indicate that boceprevir, ombitasvir, paritaprevir, tipranavir, ivermectin, and micafungin exhibited inhibitory effect towards 3CLpro enzymatic activity.
Original comment YouTube is banning anti-vaccine activists and blocking all anti-vaccine content
argvargc
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Your statement about "huge batches of totally unrelated studies" is completely false. All studies on c19ivermectin.com are directly related to Ivermectin efficacy versus SAR-Cov-2, a small number relate to Ivermectins viral efficacy in general. Hot off the press (all peer-reviewed): Ivermectin SARS-Cov-2 binding: https://link.springer.com/article/10.1007/s13721-021-00299-2 https://www.frontiersin.org/articles/10.3389/fmicb.2020.5929... https://www.nature.com/articles/s42003-020-01577-x Ivermectin in humans, versus COVID-19: 768 outpatients, prospective trial vs control, significant improvement: https://www.sciencedirect.com/science/article/pii/S120197122... Infections - 0…
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of 788 treated, versus 237 of 407 in control group: https://medicalpressopenaccess.com/upload/1605709669_1007.pd... Retrospective, 3099 infected patients treated, 1 death: https://www.longdom.org/open-access/the-use-of-compassionate... Examples of counter-studies against Ivermecitn or HCQ (similar profile and response) in journals you love: https://jamaletter.com/ The infamous Lancet front-page retrospective observational study on HCQ which turned out to be based on zero verifiable data, despite passing Lancet's "peer-review". (Sorry no link, it's been retracted.)
Original comment Pfizer is testing a pill that, if successful, could cure Covid-19

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