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SARS-CoV2 multiple target inhibitors from Andrographis Paniculata: An in-silico report

    Authors

    • Karthikeyan Swaminathan
    • Kavinkumar Nirmala Karunakaran
    • Jeevitha priya Manoharan
    • Subramanian Vidyalakshmi

    Department of Biotechnology, PSG College of Technology, Coimbatore - 641 004, Tamilnadu, India

,

Document Type : Research Article

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Abstract

Coronavirus Disease – 2019 (COVID–19) caused by the novel coronavirus, SARS-CoV2 has plagued the world in pandemic for the past few months. Currently, many groups are investigating on a potent candidate for treating this highly infectious disease. Phytocompounds from many medicinal plants are reported to possess anti-viral and anti-inflammatory properties. The current study emphasizes on evaluating the inhibition efficacy of the phytocompounds from Andrographis paniculata against 10 structural and non-structural SARS-CoV2 proteins by virtual screening. Molecular docking, binding interactions, ADME and toxicity profiling of the selected fifty one phytocompounds were analysed and compared against 10 well studied repurposed drugs. The best docked complexes were subjected to MD simulation for 50 nanoseconds and the compound stigmasterol was observed to be outperforming in the simulation studies. We report that A.paniculata constitutes 65.78% druggable phytocompounds against SARS‐CoV2. We found that the two phytosterols, stigmasterol and stigmasta-5,22-dien-3-ol act as potential lead molecules against multiple target proteins of SARS–CoV2. Based on the literature evidence on Andrographis paniculata and our detailed analysis, this plant and its phytocompounds could be repurposed as a potential anti-COVID agent.

Keywords

  • SARS-CoV2
  • Andrographis paniculata
  • ADME
  • Molecular docking
  • Molecular dynamic simulation
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European Journal of Molecular & Clinical Medicine
Volume 8, Issue 3
February 2021
Page 1653-1685
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  • Article View: 816
  • PDF Download: 892

APA

Swaminathan, K., Karunakaran, K. N., Manoharan, J. P., & Vidyalakshmi, S. (2021). SARS-CoV2 multiple target inhibitors from Andrographis Paniculata: An in-silico report. European Journal of Molecular & Clinical Medicine, 8(3), 1653-1685.

MLA

Karthikeyan Swaminathan; Kavinkumar Nirmala Karunakaran; Jeevitha priya Manoharan; Subramanian Vidyalakshmi. "SARS-CoV2 multiple target inhibitors from Andrographis Paniculata: An in-silico report". European Journal of Molecular & Clinical Medicine, 8, 3, 2021, 1653-1685.

HARVARD

Swaminathan, K., Karunakaran, K. N., Manoharan, J. P., Vidyalakshmi, S. (2021). 'SARS-CoV2 multiple target inhibitors from Andrographis Paniculata: An in-silico report', European Journal of Molecular & Clinical Medicine, 8(3), pp. 1653-1685.

VANCOUVER

Swaminathan, K., Karunakaran, K. N., Manoharan, J. P., Vidyalakshmi, S. SARS-CoV2 multiple target inhibitors from Andrographis Paniculata: An in-silico report. European Journal of Molecular & Clinical Medicine, 2021; 8(3): 1653-1685.

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