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Related Experiment Video

Updated: Aug 10, 2025

Engineering Antiviral Agents via Surface Plasmon Resonance

Engineering Antiviral Agents via Surface Plasmon Resonance

Published on: June 14, 2022

Coronavirus Inhibitors Targeting nsp16.

Ejlal A Omer¹, Sara Abdelfatah¹, Max Riedl²

¹Department of Pharmaceutical Biology, Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg University, Staudinger Weg 5, 55128 Mainz, Germany.

Molecules (Basel, Switzerland)

|February 11, 2023

Summary

Researchers identified three novel coumarin derivatives as inhibitors of the SARS-CoV-2 nsp16 protein. Two compounds demonstrated broad-spectrum activity against SARS-CoV-2, SARS-CoV-1, and MERS-CoV nsp16, showing therapeutic potential.

Keywords:

MERS-CoV SARS-CoV-1 SARS-CoV-2 natural products nsp16 pan-inhibitor virtual drug screening

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Use of Viral Entry Assays and Molecular Docking Analysis for the Identification of Antiviral Candidates against Coxsackievirus A16

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Visualization of SARS-CoV-2 using Immuno RNA-Fluorescence In Situ Hybridization

Visualization of SARS-CoV-2 using Immuno RNA-Fluorescence In Situ Hybridization

Published on: December 23, 2020

Area of Science:

Biochemistry
Computational Chemistry
Virology

Background:

Coronaviruses, including SARS-CoV-2, SARS-CoV-1, and MERS-CoV, pose significant global health threats.
The non-structural protein 16 (nsp16) is a crucial enzyme for these viruses, making it a target for antiviral drug development.
Developing broad-spectrum inhibitors is essential to combat current and future coronavirus outbreaks.

Purpose of the Study:

To identify novel, broad-spectrum inhibitors targeting the nsp16 protein of SARS-CoV-2, SARS-CoV-1, and MERS-CoV.
To computationally screen a natural product library for potential nsp16 inhibitors.
To validate the efficacy and safety of identified compounds through in vitro assays and cytotoxicity testing.

Main Methods:

Virtual screening and molecular docking using VINA LC and AutoDock 4.2.6 to assess binding affinity of natural compounds to nsp16.
In vitro validation using microscale thermophoresis to confirm binding.
Cytotoxicity assays on MRC-5 lung fibroblasts to determine therapeutic indices (IC50 values).

Main Results:

Nine compounds exhibited significant binding to nsp16 across SARS-CoV-2, SARS-CoV-1, and MERS-CoV, with low binding energies (-9.0 to -13.0 kcal/mol via VINA LC).
Three compounds showed potent inhibition of SARS-CoV-2 nsp16 (binding energies -11.42 to -16.11 kcal/mol, pKi 0.002-4.51 nM).
All three lead compounds demonstrated low cytotoxicity (IC50 >10 µM) in normal lung fibroblasts, indicating favorable therapeutic indices.

Conclusions:

Three novel coumarin derivatives, characterized by a chromen-2-one scaffold, were identified as effective inhibitors of SARS-CoV-2 nsp16.
Two of these compounds display broad-spectrum inhibitory activity against nsp16 from SARS-CoV-2, SARS-CoV-1, and MERS-CoV.
These findings highlight promising candidates for the development of new antiviral therapies against multiple coronaviruses.