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
doi:10.20944/preprints202005.0439.v3
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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"abstract": "<jats:p>Corona virus disease 2019 (COVID-19) is caused by a Severe Acute Respiratory Syndrome-Coronavirus 2 (SARS-CoV-2), which is a positive strand RNA virus. The SARS-CoV-2 genome and its association to SAR-CoV-1 vary from ca. 66% to 96% depending on the type of betacoronavirdeae family members. With several drugs, viz. chloroquine, hydroxychloroquine, ivermectin, artemisinin, remdesivir, azithromycin considered for clinical trials, there has been an inherent need to find distinctive antiviral mechanisms of these drugs. Curcumin, a natural bioactive molecule has been shown to have a therapeutic potential for various diseases, but its effect on COVID-19 has not been explored. In this study, we show the binding potential of curcumin targeted to a variety of SARS-CoV-2 proteins, viz. spike glycoproteins (PDB ID: 6VYB), nucleocapsid phosphoprotein (PDB ID: 6VYO), membrane glycoprotein (PDB ID: 6M17) along with nsp10 (PDB ID: 6W4H) and RNA dependent RNA polymerase (PDB ID: 6M71) structures. Our results indicate that curcumin has high binding affinity towards nucleocapsid and nsp 10 proteins with potential antiviral activity.</jats:p>",
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