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Computational Bioprospecting Guggulsterone against ADP Ribose Phosphatase of SARS-CoV-2
Mateusz Kciuk1,2, Somdutt Mujwar3, Isha Rani4
1Department of Molecular Biotechnology and Genetics, University of Lodz, 90-237 Lodz, Poland.
Abstract:
Coronavirus Disease-2019 (COVID-19) is a highly contagious disease caused by Severe Acute Respiratory Syndrome-Coronavirus-2 (SARS-CoV-2). The World Health Organization (WHO) classified the disease a as global public health hazard on 11 March 2020. Currently, there are no adequate measures to combat viral infections, including COVID-19, and the medication guidelines for the management of COVID-19 are dependent on previous findings from SARS-CoV and MERS-CoV research. Natural products have achieved widespread acceptance around the world as a means of enhancing healthcare and disease prevention. Plants are a potential source of antiviral factors such as flavonoids, phenolic acids, terpenoids, and others. Some of these agents exhibit a broad spectrum of antiviral activity. This study aimed to screen herbal leads for possible inhibitors of the SARS-CoV-2 ADP Ribose Phosphatase enzyme (ARP). Guggulsterone was found to be highly stabilized within the active site of the viral ARP enzyme by molecular dynamic simulation with very little fluctuation throughout the simulation timeframe of 100 ns. Thus, guggulsterone can be further used to develop a safe and competent medication for evolving therapy against SARS-CoV-2 in post-preclinical and clinical trials.
Insights
Natural compounds show promise for combating COVID-19. Guggulsterone effectively inhibited the SARS-CoV-2 ARP enzyme in simulations, suggesting its potential for developing new antiviral therapies.
Area of Science:
- Virology
- Pharmacology
- Natural Products Chemistry
Background:
- Coronavirus Disease-2019 (COVID-19), caused by SARS-CoV-2, is a global health concern with limited treatment options.
- Current COVID-19 management relies on research from related coronaviruses (SARS-CoV, MERS-CoV).
- Natural products, particularly from plants, are recognized for their potential antiviral properties.
Purpose of the Study:
- To screen herbal compounds for potential inhibition of the SARS-CoV-2 ADP Ribose Phosphatase (ARP) enzyme.
- To evaluate the stability and binding efficacy of promising herbal compounds within the viral ARP enzyme's active site.
Main Methods:
- Molecular dynamic simulations were employed to assess the interaction of herbal compounds with the SARS-CoV-2 ARP enzyme.
- The stability of compounds within the enzyme's active site was analyzed over a 100 ns simulation timeframe.
Main Results:
- Guggulsterone demonstrated high stability within the active site of the SARS-CoV-2 ARP enzyme.
- Minimal fluctuation of guggulsterone was observed during the 100 ns molecular dynamic simulation.
Conclusions:
- Guggulsterone shows significant potential as an inhibitor of the SARS-CoV-2 ARP enzyme.
- Further preclinical and clinical trials are warranted to develop guggulsterone into a safe and effective therapeutic agent against SARS-CoV-2.
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