Phytoconstituents of Eclipta alba Targeting Various Protein Sequences of Coronavirus: An Insilco Approach
Abstract
Abstract
Background: The major disaster in the 21st century is the Novel-Coronavirus 2019 (nCoV or COVID-19) and Severe Acute Respiratory Syndrome-related coronavirus (SARS-CoV). In the year 2019, a new strain of coronavirus (CoV) was recognized in Wuhan city of China. In the current scenario there is no specific drug or therapy is for treating COVID-19 infections which is turning to be extremely fatal. Based on the literature survey for natural compounds, phytoconstituents of Eclipta alba is proven to have antiviral activity and to treat some respiratory tract infections like cough and asthma. Objective: Understanding the necessity, this study focused in finding out a lead from E. alba phytoconstituents. Methodology: Chief Phytoconstituents of E. alba were targeted on the protein sequences selected from RCBS- PDB. The selected phytoconstituents were subjected for docking simulations with the SARS- CoV-2 proteins using Chimera, Pymol, Autodock Vina tool of version 1.5.6. Protein sequences or PDB entries like 6W02, 6UL7, 58R3, 4M0W and 2XYR were found to be a better target of our study out of 461 sequences based on the analysis. Hydrogen bond interactions between phytoconstituents of our interest and the amino acid residues of the targeted protein sequences were analyzed. Result: Docking studies give clear evidence that the main chemical constituents of E.alba viz wedelolactone, demethylwedelolactone, apigenin, luteolin, beta- sitosterol and stigmasterol could potentially inhibit the targets of coronavirus. Among all these constituents apigenin was proved to have better interactions with all the selected targets of study. Conclusion: Its concluded that phytoconstituents from E. alba is a potential lead for drug discovery against pandemic COVID-19 through an insilico approach. Hence experimental validation with the phytoconstituents of E.alba is necessary.
Keywords: Covid-19, Eclipta alba, docking, insilico, Hydrogen bond, Phytoconstituents
Cite this Article
C. Pushpaveni, F. Shafiya Farheen, C. Arun Kumar, K. Natarajan, Vineeth Chandy. Phytoconstituents of Eclipta alba Targeting Various Protein Sequences of Coronavirus: An Insilco Approach. Research & Reviews: A Journal of Drug Design & Discovery. 2020; 7(2): 28–51p.
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