After the Covid-19 pandemic and the aggressively infection control measures taken by the governments in the whole world, the need for a rapid pharmaceutical solution was more that necessary. The computer aided chemistry and molecular docking is a rapid tool to drug screening and investigation. Moreover, more metal based drugs are tested daily by research institutes for their antiviral activity. Here, we used theoretical studies on previously published biological active complex molecules of vanadium as an example of evaluating possible drug candidates before entering the laboratory. Our ndings suggest that theoretical investigation should always precede on drug discovery.

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