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Exploring the binding efficacy of ivermectin against the key proteins of SARS-CoV-2 pathogenesis: an in silico approach

Choudhury et al., Future Medicine, doi:10.2217/fvl-2020-0342
Mar 2021  
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In Silico analysis finding that ivermectin has high binding affinity for the SARS-CoV-2 viral spike protein, main protease, replicase, and human TMPRSS2 receptors.
Ivermectin, better known for antiparasitic activity, is a broad spectrum antiviral with activity against many viruses including H7N7 Götz, Dengue Tay, Wagstaff, HIV-1 Wagstaff, Simian virus 40 Wagstaff (B), Zika Barrows, Yang, West Nile Yang, Yellow Fever Mastrangelo, Varghese, Japanese encephalitis Mastrangelo, Chikungunya Varghese, Semliki Forest virus Varghese, Human papillomavirus Li, Epstein-Barr Li, BK Polyomavirus Bennett, and Sindbis virus Varghese.
Ivermectin is an inhibitor of importin-α/β-dependent nuclear import of viral proteins Götz, Kosyna, Wagstaff, Wagstaff (B), a SARS-CoV-2 3CLpro inhibitor Mody, binds to glycan sites on the SARS-CoV-2 spike protein preventing interaction with blood and epithelial cells and inhibiting hemagglutination Boschi, exhibits dose-dependent inhibition of lung injury Abd-Elmawla, Ma, may inhibit SARS-CoV-2 induced formation of fibrin clots resistant to degradation Vottero, shows protection against inflammation, cytokine storm, and mortality in an LPS mouse model of severe infection/inflammation that shares key pathological features of severe COVID-19 DiNicolantonio, Zhang, may be beneficial in severe COVID-19 by binding IGF1 to inhibit the promotion of inflammation, fibrosis, and cell proliferation that leads to lung damage Zhao, may minimize SARS-CoV-2 induced cardiac damage Liu, Liu (B), has immunomodulatory Munson and anti-inflammatory DiNicolantonio (B), Yan properties, and has an extensive and very positive safety profile Descotes.
Choudhury et al., 25 Mar 2021, peer-reviewed, 7 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
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Exploring the binding efficacy of ivermectin against the key proteins of SARS-CoV-2 pathogenesis: an in silico approach
Abhigyan Choudhury, Nabarun C Das, Ritwik Patra, Manojit Bhattacharya, Pratik Ghosh, Bidhan C Patra, Suprabhat Mukherjee
Aim: COVID-19 is currently the biggest threat to mankind. Recently, ivermectin (a US FDA-approved antiparasitic drug) has been explored as an anti-SARS-CoV-2 agent. Herein, we have studied the possible mechanism of action of ivermectin using in silico approaches. Materials & methods: Interaction of ivermectin against the key proteins involved in SARS-CoV-2 pathogenesis were investigated through molecular docking and molecular dynamic simulation. Results: Ivermectin was found as a blocker of viral replicase, protease and human TMPRSS2, which could be the biophysical basis behind its antiviral efficiency. The antiviral action and ADMET profile of ivermectin was on par with the currently used anticorona drugs such as hydroxychloroquine and remdesivir. Conclusion: Our study enlightens the candidature of ivermectin as an effective drug for treating COVID-19.
has relatively much higher water solubility and lipophilicity, further, having lesser skin permeation on the other hand (Supplementary Table 2 ). The three drugs included in the study are FDA-approved drugs and used for treating various parasitic (ivermectin and hydroxychloroquine) and viral (remdesivir) infections of human. However, to present the suitability of ivermectin for treating COVID-19, we have compared the pharmacological properties of ivermectin with the other two drugs. Taken together, our data on the interaction between ivermectin and viral proteins indicated that ivermectin majorly acts by interfering with the viral entry through inhibiting the function of spike protein and protease. These studies also indicate that ivermectin may also target human ACE2 and TMPRSS2 for exerting its inhibitory action over SARS-CoV-2. However, all these in silico studies require subsequent experimental validation, which could enable Ivermectin as a drug of reliance to be used for counteracting the viral growth. Conclusion Developing an effective therapeutic against COVID-19 is currently the utmost interest to the scientific communities. The present study depicts comparative binding efficacy of a promising FDA-approved drug, ivermectin, against major pathogenic proteins of SARS-CoV-2 and their human counterparts involved in host-pathogen interaction. Herein, our in silico data have indicated that ivermectin efficiently utilizes viral spike protein, main protease, replicase and..
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