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A therapeutic approach to mitigate SARS CoV2 infection using natural furin inhibitor(s)
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  • Dhiman Paul,
  • Minakshi Bhattacharjee,
  • Dhani Ram Mahato,
  • Manash Sarma
Dhiman Paul
Assam Down Town University

Corresponding Author:[email protected]

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Minakshi Bhattacharjee
Assam Down Town University
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Dhani Ram Mahato
Universitat de Girona Institut de Quimica Computacional i Catalisi
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Manash Sarma
Assam Down Town University
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Abstract

Purpose: The COVID 2019 has had been going pandemic as per WHO situation reports. The major differentiating point in this virus is the presence of a unique furin cleavage site. Our insilico study points out to the effectiveness of a potent plant origin furin inhibitor. We exploited the aspect of the cleavage machinery of furin subunits which is critical and indispensible to the entry of SARS-CoV-2 in human cells and subsequent massive contagion. Methods: In-silico analysis was done to observe the interactions of proposed analogs of protease inhibitor of plant origin against furin protein as well as the furin spike glycoprotein binding machinery. This was done by docking protocols using Hex 6.0 software followed by molecular Dynamic simulation (MDS) analysis in 100ns scale using Amber94. Further, the images were analysed with PyMol software. Results: The analogs I, II and III included in our study showed strong interactivity against furin individually, as well as the furin-Spike Glycoprotein 1 binding machinery. The findings were confirmed using molecular dynamic simulation analysis which indicated good structural stability and ability to neutralise furin and furin-spike glycoprotein 1. Analog II was found to be the best interactive molecule against furin, showing the least deviation (1.484 ± 0.0064). Also, it was the most effective against furin + Spike glycoprotein I (SGP I) machinery [1.575± 0.01]. Major conclusions: We report the first of its kind of natural furin inhibitor(s) which would disrupt the furin machinery of SARS CoV2 and help in controlling the CoViD 19 contagion.