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Comparative Docking Studies on Curcumin with COVID-19 Proteins

Suravajhala et al., MDPI AG, doi:10.20944/preprints202005.0439.v3
Jun 2020  
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In Silico study reporting that ivermectin had the best affinity towards all targeted proteins and showed efficient binding to non-structural proteins.
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.
This study includes ivermectin and curcumin.
Suravajhala et al., 7 Jun 2020, preprint, 8 authors.
Contact: (corresponding author),
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
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Comparative Docking Studies on Curcumin with COVID-19 Proteins
Renuka Suravajhala, Abhinav Parashar, Babita Malik, Viswanathan Arun Nagaraj, Govindarajan Padmanaban, P B Kavi Kishor, Rathnagiri Polavarapu, Prashanth Suravajhala
Highlights 1. Our findings confirm the role of Q163 aminoacid site for potential tethered site or target which is in agreement with ivermectin, the best possible and known drug. 2. We have employed a rigorous strategy in screening the docking complexes from a majority of hypothetical genes or orphan open reading frames, structural and non-structural proteins. 3. We believe that the findings presented in our paper will appeal to researchers working on COVID-19, particularly those interested to characteristically screen docking complexes.
Author contributions: GP, PBK and RP ideated the project. RS and AP jointly analysed the structures and modelled the docking complexes. PS performeddid the protein interaction analyses. AP and RS wrote the first draft with PS, PBK, BM and RP. GP, PBK, PS, VAN and RP proofread the manuscript. Competing interests: None
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