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In Silico Analysis of the Multi-Targeted Mode of Action of Ivermectin and Related Compounds

Aminpour et al., Computation, doi:10.3390/computation10040051
Mar 2022  
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Ivermectin for COVID-19
4th treatment shown to reduce risk in August 2020
*, now with p < 0.00000000001 from 104 studies, recognized in 22 countries.
No treatment is 100% effective. Protocols combine treatments. * >10% efficacy, ≥3 studies.
4,300+ studies for 75 treatments.
In Silico analysis identifying strong or moderate affinity bindings for ivermectin to multiple sites on the spike protein, CD147 and α7nAChr, which may provide effective competitive binding for all variants of SARS-CoV-2.
Ivermectin had the highest affinity to the α7nAChr receptor. Analysis showed a potential direct binding of SARS-CoV-2 spike protein to α7nAChr, suggesting mediation of SARS-CoV-2 cellular entry, and potentially shedding light on aspects of COVID-19 including the loss of smell and taste, cytokine storm, and impairment of endothelium-dependent acetylcholine-induced vasodilation.
68 preclinical studies support the efficacy of ivermectin for COVID-19:
Ivermectin, better known for antiparasitic activity, is a broad spectrum antiviral with activity against many viruses including H7N766, Dengue32,67,68, HIV-168, Simian virus 4069, Zika32,70,71, West Nile71, Yellow Fever72,73, Japanese encephalitis72, Chikungunya73, Semliki Forest virus73, Human papillomavirus52, Epstein-Barr52, BK Polyomavirus74, and Sindbis virus73.
Ivermectin inhibits importin-α/β-dependent nuclear import of viral proteins66,68,69,75, shows spike-ACE2 disruption at 1nM with microfluidic diffusional sizing33, binds to glycan sites on the SARS-CoV-2 spike protein preventing interaction with blood and epithelial cells and inhibiting hemagglutination36,76, shows dose-dependent inhibition of wildtype and omicron variants31, exhibits dose-dependent inhibition of lung injury56,61, may inhibit SARS-CoV-2 via IMPase inhibition32, may inhibit SARS-CoV-2 induced formation of fibrin clots resistant to degradation5, inhibits SARS-CoV-2 3CLpro49, may inhibit SARS-CoV-2 RdRp activity24, may minimize viral myocarditis by inhibiting NF-κB/p65-mediated inflammation in macrophages55, may be beneficial for COVID-19 ARDS by blocking GSDMD and NET formation77, shows protection against inflammation, cytokine storm, and mortality in an LPS mouse model sharing key pathological features of severe COVID-1954,78, may be beneficial in severe COVID-19 by binding IGF1 to inhibit the promotion of inflammation, fibrosis, and cell proliferation that leads to lung damage4, may minimize SARS-CoV-2 induced cardiac damage35,43, increases Bifidobacteria which play a key role in the immune system79, has immunomodulatory46 and anti-inflammatory65,80 properties, and has an extensive and very positive safety profile81.
Aminpour et al., 25 Mar 2022, peer-reviewed, 12 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperIvermectinAll
{ 'indexed': {'date-parts': [[2022, 3, 26]], 'date-time': '2022-03-26T12:43:21Z', 'timestamp': 1648298601316}, 'reference-count': 0, 'publisher': 'MDPI AG', 'issue': '4', 'license': [ { 'start': { 'date-parts': [[2022, 3, 25]], 'date-time': '2022-03-25T00:00:00Z', 'timestamp': 1648166400000}, 'content-version': 'vor', 'delay-in-days': 0, 'URL': ''}], 'content-domain': {'domain': [], 'crossmark-restriction': False}, 'short-container-title': ['Computation'], 'abstract': '<jats:p>Some clinical studies have indicated activity of ivermectin, a macrocyclic lactone, ' 'against COVID-19, but a biological mechanism initially proposed for this anti-viral effect is ' 'not applicable at physiological concentrations. This in silico investigation explores ' 'potential modes of action of ivermectin and 14 related compounds, by which the infectivity ' 'and morbidity of the SARS-CoV-2 virus may be limited. Binding affinity computations were ' 'performed for these agents on several docking sites each for models of (1) the spike ' 'glycoprotein of the virus, (2) the CD147 receptor, which has been identified as a secondary ' 'attachment point for the virus, and (3) the alpha-7 nicotinic acetylcholine receptor ' '(α7nAChr), an indicated point of viral penetration of neuronal tissue as well as an ' 'activation site for the cholinergic anti-inflammatory pathway controlled by the vagus nerve. ' 'Binding affinities were calculated for these multiple docking sites and binding modes of each ' 'compound. Our results indicate the high affinity of ivermectin, and even higher affinities ' 'for some of the other compounds evaluated, for all three of these molecular targets. These ' 'results suggest biological mechanisms by which ivermectin may limit the infectivity and ' 'morbidity of the SARS-CoV-2 virus and stimulate an α7nAChr-mediated anti-inflammatory pathway ' 'that could limit cytokine production by immune cells.</jats:p>', 'DOI': '10.3390/computation10040051', 'type': 'journal-article', 'created': {'date-parts': [[2022, 3, 25]], 'date-time': '2022-03-25T19:31:21Z', 'timestamp': 1648236681000}, 'page': '51', 'source': 'Crossref', 'is-referenced-by-count': 0, 'title': ['In Silico Analysis of the Multi-Targeted Mode of Action of Ivermectin and Related Compounds'], 'prefix': '10.3390', 'volume': '10', 'author': [ {'given': 'Maral', 'family': 'Aminpour', 'sequence': 'first', 'affiliation': []}, {'given': 'Marco', 'family': 'Cannariato', 'sequence': 'additional', 'affiliation': []}, {'given': 'Jordane', 'family': 'Preto', 'sequence': 'additional', 'affiliation': []}, {'given': 'M. Ehsan', 'family': 'Safaeeardebili', 'sequence': 'additional', 'affiliation': []}, {'given': 'Alexia', 'family': 'Moracchiato', 'sequence': 'additional', 'affiliation': []}, {'given': 'Domiziano', 'family': 'Doria', 'sequence': 'additional', 'affiliation': []}, {'given': 'Francesca', 'family': 'Donato', 'sequence': 'additional', 'affiliation': []}, { 'ORCID': '', 'authenticated-orcid': False, 'given': 'Eric Adriano', 'family': 'Zizzi', 'sequence': 'additional', 'affiliation': []}, { 'ORCID': '', 'authenticated-orcid': False, 'given': 'Marco Agostino', 'family': 'Deriu', 'sequence': 'additional', 'affiliation': []}, { 'ORCID': '', 'authenticated-orcid': False, 'given': 'David E.', 'family': 'Scheim', 'sequence': 'additional', 'affiliation': []}, { 'ORCID': '', 'authenticated-orcid': False, 'given': 'Alessandro D.', 'family': 'Santin', 'sequence': 'additional', 'affiliation': []}, { 'ORCID': '', 'authenticated-orcid': False, 'given': 'Jack Adam', 'family': 'Tuszynski', 'sequence': 'additional', 'affiliation': []}], 'member': '1968', 'published-online': {'date-parts': [[2022, 3, 25]]}, 'container-title': ['Computation'], 'original-title': [], 'language': 'en', 'link': [ { 'URL': '', 'content-type': 'unspecified', 'content-version': 'vor', 'intended-application': 'similarity-checking'}], 'deposited': { 'date-parts': [[2022, 3, 25]], 'date-time': '2022-03-25T20:06:29Z', 'timestamp': 1648238789000}, 'score': 1, 'resource': {'primary': {'URL': ''}}, 'subtitle': [], 'short-title': [], 'issued': {'date-parts': [[2022, 3, 25]]}, 'references-count': 0, 'journal-issue': {'issue': '4', 'published-online': {'date-parts': [[2022, 4]]}}, 'alternative-id': ['computation10040051'], 'URL': '', 'relation': {}, 'ISSN': ['2079-3197'], 'issn-type': [{'value': '2079-3197', 'type': 'electronic'}], 'subject': [ 'Applied Mathematics', 'Modeling and Simulation', 'General Computer Science', 'Theoretical Computer Science'], 'published': {'date-parts': [[2022, 3, 25]]}}
Please send us corrections, updates, or comments. c19early involves the extraction of 100,000+ datapoints from thousands of papers. Community updates help ensure high accuracy. Treatments and other interventions are complementary. All practical, effective, and safe means should be used based on risk/benefit analysis. No treatment or intervention is 100% available and effective for all current and future variants. We do not provide medical advice. Before taking any medication, consult a qualified physician who can provide personalized advice and details of risks and benefits based on your medical history and situation. FLCCC and WCH provide treatment protocols.
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