The scientific community and doctors from all over the world are working together to fight the COVID-19 pandemic. They are looking for ways to fight the virus and stop its harmful effects.

Aside from vaccines and treatments licensed by the health authorities, new treatments are needed to combat the viral infection once it occurs.

A study published in the Journal of Chemical Information and Modeling revealed a number of natural compounds capable of inhibiting Mpro, the major protease of SARS-CoV-2.

Mpro is a non-structural protein that plays an important role in the replication and transcription of this virus.

It is thought to be a possible therapeutic target since its suppression could prevent the virus from spreading.

Researchers at the University of Barcelona’s Faculty of Chemistry and IQTC hope it will help develop novel anti-COVID-19 therapies. This new scientific breakthrough is based on the use of in silico virtual screening, a computer analytical technique for identifying and selecting chemicals from databases that are candidates for possible pharmacological relevance.

COVID-19’s therapeutic strategy now focuses on symptomatic treatment with anti-inflammatory drugs (such as dexamethasone or cytokine inhibitors) and antibiotics to treat secondary infections. The antiviral ritonavir was just licensed, but new medications are still needed. The development of SARS-CoV-2-specific antiviral medicines is critical for global health, which has led to the employment of many techniques to identify bioactive molecules that can be employed as therapeutic agents (including the available drugs and natural products). In this context, virtual screening is a dependable, quick, and effective method for identifying bioactive chemicals in massive chemical collections that are targeted against a specific molecular target.

The researchers used a molecular dynamics analysis to simulate a virtual screening of the natural product database Selleck -;a chemical library with over 2,000 compounds-; for a series of conformations of the SARS-CoV-2 Mpro.

As a result, the work specifies a series of typical structures and offers the characterization of the dynamic profile of Mpro protease in its apo form using conventional simulations (cMD) and Gaussian accelerated molecular dynamics (GaMD) simulations.

These structures were then utilized to perform ensemble docking, a bioinformatic method that allows for the prediction and calculation of the most advantageous site of interaction between a ligand and its target protein using computational tools. Then they used an iterative technique to extend the cMD of protein-ligand complexes and calculate the free binding energy to find the most promising choices.

In vitro tests for Mpro protease inhibition were performed on eleven drugs that were found to be effective. Using the natural products database, five SARS-CoV-2 antiviral candidates were discovered as Mpro protease inhibitors.

Source: 10.1021/acs.jcim.1c00951

Image Credit: Getty

You were reading: Revealed: a natural product that fights against Coronavirus and prevents its damaging consequences