ScienceMarch 31, 2021

Repurpose Safe Drugs with BIOVIA Living Map

Drug repurposing involves the investigation of existing, clinically tested and safe drugs for new therapeutic purposes. BIOVIA Living Map can help to reduce scientific investigation times by weeks.
Avatar Laurent Naudin, Philippe Castera, Maria Chanzy, Marine Ciantar and Carole Smerilli

New Directions in the Fight against COVID-19

Drug repurposing and systems biology can help to identify medicines known to be safe and efficacious for treating the SARS-CoV-2 virus. Fortunately, these twin approaches can also point the way to treatments for future pathogenic coronaviruses.

Repurpose Safe Drugs in a Global Pandemic

Drug repurposing involves the investigation of existing, clinically tested and safe drugs for new therapeutic purposes.

Scientists are using structure-based and virtual screening to select existing drugs based on their in silico propensity to target viral protease and possibly reduce virus proliferation. See Pharmacophore-guided Virtual Screening for Drug Repurposing and Inhibiting SARS-CoV-2 Main Protease. However, no known drug has really stood out. Therefore, we need to consider other strategies.

Systems biology focuses on the computational analysis and modeling of complex interactions within biological systems. Moreover, this approach leverages the vast amount of data and knowledge amassed worldwide from many COVID-19 initiatives.

BIOVIA Living Map is a service on the Dassault Systèmes 3DEXPERIENCE® platform. It provides powerful modeling and simulation capabilities for systems biology. Importantly, it also automates access to academic data resources and knowledge.

Living Map allows biologists to design and simulate Boolean biological networks. In addition, the application’s  scientifically-validated Boolean signaling pathways allow scientists to construct qualitative disease maps, design in silico experiments and test new hypotheses.

Above all, scientists can annotate a Living Map model with evidence-supporting links to reference databases. They can annotate entities, interactions and reasons for modelling. Importantly, these critical, evidentiary annotations continuously raise the confidence level of BIOVIA Living Map.

Modeling SARS-CoV-2 Effects on Innate Immunity

BIOVIA scientists are using Living Map to investigate drug repurposing in the fight against SARS-CoV-2.

In one project, we constructed a dynamic model by assembling generic coronavirus cell signaling pathways published before COVID-19. Next, we customized and validated our model with more specific and recent SARS-CoV-2 knowledge. Finally, we launched simulations to investigate candidate drugs for repurposing and to propose new therapeutic interventions. Subsequently, Living Map did not predict an approved drug to reverse the coronavirus. However, the application did identify a virus-host protein interaction with the potential to be effective.

Simulating a Non-coronavirus Infection vs. SARS-CoV-2

This video shows how we simulated and tested a classical, non-coronavirus infection. When we simulated the classical infection, we found that the innate immune response of the host successfully inhibited the replication/propagation of the  infection.

However, when we tested the SARS-CoV-2 virus, we found that the coronavirus inhibited the host’s innate immune response. Subsequently, this allowed the coronavirus to replicate and propagate successfully. Consistent with the clinical observations, the SARS-CoV-2 virus increased the production of pro-inflammatory cytokines. This resulted in a cytokine storm in which the body attacks its own cells and tissues rather than fighting the virus.

Advancing Innovative Target Discovery

Guided by BIOVIA Living Map, you can collaborate, understand and annotate mechanisms of disease, drug mode of action and resistance to treatment on the 3DEXPERIENCE® platform. You can build and use models to investigate R&D hypotheses by simulation. In addition, you can advance innovative target discovery while also sorting out the most promising therapeutic scenarios.

BIOVIA Living Map can help to reduce scientific investigation times by weeks. Moreover, it can reduce wet lab validation costs and increase the possibility of successful discovery.

Certainly, when you set out on a voyage of discovery, you need a good map to guide you.

Repurpose Safe Drugs with BIOVIA Living Map!

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