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Computer screens antiviral compounds against coronavirus

Using computer-based screening techniques, an international research team has identified several antiviral compounds that could potentially be used to design drugs against the novel coronavirus1. They have also detected potential vaccine candidates against the virus.

The techniques, designed to study the interactions between the antiviral compounds and specific coronavirus proteins, may speed up the discovery of new drugs, shunning the need for time-consuming experiments and trials.

The scientists, including researchers from the KIIT University in Bhubaneswar, India, and Denmark’s University of Southern Denmark, screened 640 antiviral compounds, including some antiviral drugs. Their aim was to explore how these compounds bound to the key coronavirus proteins, such as the spike protein and the main protease protein.

The spike protein helps the virus to gain entry into human cells by binding to a cell-surface enzyme. The main protease protein, on the other hand, helps the virus replicate inside the human cells. The researchers, led by Rajeev Ahuja and Pritam Kumar Panda, both from the Uppsala University in Sweden, narrowed their search to 38 antiviral compounds that could bind to the viral proteins.

Of these compounds, the most potent is an antiviral polymerase inhibitor, PC786, which targets several coronavirus proteins with high affinity. They also identified several additional antiviral drugs that strongly bound to the viral proteins.

Besides reducing the time needed between preclinical tests and clinical outcomes, such a drug-screening method is an important advancement in the search of new drugs for COVID-19, says Ahuja.


1. Panda, P. K. et al. Structure-based drug designing and immunoinformatics approach for SARS-CoV-2. Sci. Adv. (2020) Doi: 10.1126/sciadv.abb8097


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