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A multi-target approach for discovery of antiviral compounds against dengue virus from green tea

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A Correction to this article was published on 23 July 2020

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Abstract

Dengue virus (DENV) infection is one of the largest threats worldwide, and there is no any specific drug available in the market to combat its serious causes. In the present study, we attempted to screen the potential of green tea to inhibit DENV infection through known DENV multi-target, viz. nonstructural protein 1 (NS1), RNA dependent RNA polymerase domain (RDRP), and methyltransferase domain of non-structural protein 5 (MTD). A total of 25 bioactive compounds from the green tea were docked against the selected targets that result into only three compounds with substantial binding affinity above − 9 kcal/mol. Evaluation of these docked complexes through molecular dynamics simulations suggested the considerable stability of Compound-1 and Compound-2 with selected DENV targets whilst no significant stability was recorded for the Compound-3. Hence, Compound-1 and Compound-2 were concluded with potential inhibitory activity against DENV NS1, RDRP, and MTD; and suggested to validate their anti-dengue activity through in vitro and in vivo experiments.

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  • 23 July 2020

    In results and discussion section, the description of figures was revised as follows. In the case of NS1-Compound-1 complex, consider an additional contact of Glu12 (Fig. 1a), in case of NS1-Compound-2 complex, six instead of four residues were involved in contact (Fig. 1b). In case of RDRP-Compound-1 complex, seven instead of three hydrogen bonds were formed (Fig. 1d), while in case of RDRP Compound-2 complex nine instead of seven hydrogen bonds were recorded (Fig. 1e). In case of MTD-complex 1 consider an addition contact of Leu17 (Fig. 1g).

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Acknowledgements

All the authors of this manuscript acknowledge Center for Bioinformatics, Computational and Systems Biology, Pathfinder Research and Training Foundation, Greater Noida, India for providing laboratory facilities.

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Authors and Affiliations

  1. Center for Bioinformatics, Computational and Systems Biology, Pathfinder Research and Training Foundation, Knowledge Park-III, Greater Noida, India

    Pooja Mahajan, Adarsh Kumar, Aditya Arya & Vivek Dhar Dwivedi

  2. Department of Biotechnology, GLA University, Mathura, India

    Shantanu Tomar

  3. Information Technology Cell, Tropical Forest Research Institute, Jabalpur, India

    Neelesh Yadav

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  1. Pooja Mahajan
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  2. Shantanu Tomar
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  3. Adarsh Kumar
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  4. Neelesh Yadav
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  5. Aditya Arya
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  6. Vivek Dhar Dwivedi
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Correspondence to Aditya Arya or Vivek Dhar Dwivedi.

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Mahajan, P., Tomar, S., Kumar, A. et al. A multi-target approach for discovery of antiviral compounds against dengue virus from green tea. Netw Model Anal Health Inform Bioinforma 9, 20 (2020). https://doi.org/10.1007/s13721-020-0222-4

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