Rutgers scientists are currently researching a protein structure that could lead to a potential coronavirus (COVID-19) treatment. Stephen K. Burley, University professor, and Henry Rutgers chair said research on the 2003 severe acute respiratory syndrome (SARS) coronavirus outbreak could contribute to the current outbreak.
Burley is currently one of the directors of the Protein Data Bank (PDB), which is based at Rutgers and has other centers globally. This system allows for the upload and study of 3D structures of molecules such as proteins and nucleic acid.
At the end of January, a 3D structure of a key enzyme of the coronavirus was deposited into the PDB. Burley said this structure could have implications in terms of the virus’s function and ultimately treatment possibilities.
“When there is an emerging disease, researchers spend a lot of time turning resources trying to figure out the shape. If you know the shape, you can start to develop drugs and vaccines that will interact with the molecule,” said Christine Zardecki, the deputy director of outreach and education at the PDB.
AI-Based Drug Discovery Pipeline Generates Novel Drug Compounds against Coronavirus
A new study leverages an established AI-based drug discovery pipeline to produce molecular structures as part of the widening fight against the 2019-nCoV outbreak. Researchers say results from the study show cost-effectiveness and time efficiency of the new method for the development of novel drug compounds and treatments against coronavirus infection.
The paper Potential COVID-2019 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches and the molecules themselves have been published on Research Gate and ChemRxiv by researchers from Insilico Medicine.
The researchers note that “None of the molecules have been synthesized or tested in vitro or in vivo. These are not drugs for 2019-nCov coronavirus. Expert medicinal chemists are encouraged to review and comment on the molecules in the article and on the website. ” The spread of the 2019-nCoV is having a deep global economic and societal impact. The lack of effective antiviral strategies to treat the spread and prevent infections has increased the risk of infection in populations. If the new AI-designed molecular structures can help free humanity from the 2019-nCoV epidemic they will be front-page news.
Iktos and SRI to use AI for Covid-19 drug development
Artificial intelligence (AI) technology provider Iktos and research Centre SRI International have partnered to discover and develop drugs to treat various viruses, including the novel coronavirus that causes Covid-19 and influenza.
Iktos will combine its generative modeling technology with SRI’s fully automated synthetic chemistry platform called SynFini to design compounds and speed-up the identification of drug candidates.
The Iktos AI technology leverages deep generative models for the accelerated drug discovery process, made possible via the automatic design of virtual molecules with the required characteristics of a new drug candidate.
Iktos co-founder and CEO Yann Gaston-Mathé said: “Iktos generative AI technology has proven its value and potential to accelerate drug discovery programs in multiple collaborations with renowned pharmaceutical companies.
“We are eager to apply it to SRI’s endonuclease programme and hope our collaboration can make a difference and speed up the identification of promising new therapeutic option for the treatment of Covid-19.”
Coronavirus Treatment Could Lie in Existing Drugs
As the global number of COVID-19 cases passes 81,000, collaborating European scientists have identified 31 existing broad-spectrum antiviral agents (BSAAs) that they say may represent candidates for repurposing against the infection. The researchers suggest that repositioning existing approved and investigational drugs may represent the key to future fights against viral infections — including the SARS-CoV-2 virus, and other emerging viruses — and they have compiled a database that summarizes the activity and development status of more than 100 safe-in-man BSAAs.
“Drug repurposing is a strategy for generating additional value from an existing drug by targeting diseases other than that for which it was originally intended,” said Denis Kainov, Ph.D., senior author on the paper and an associate professor at the Norwegian University of Science and Technology (NTNU). “For example, teicoplanin, oritavancin, dalbavancin, and monensin are approved antibiotics that have been shown to inhibit corona- and other viruses in the laboratory.” Kainov and his co-authors say that these and other already tested safe-in-man, broad-spectrum antiviral agents (BSAAs) are good starting candidates.
The researchers are making their database freely available, and report on their findings in the International Journal of Infectious Diseases, in a paper titled “Discovery and development of safe-in-man broad-spectrum antiviral agents.” Their report coincides with the start of U.S. trials with Gilead Sciences’ antiviral drug, remdesivir, which was previously tested as a treatment for the Ebola virus.
BSAAs are small-molecules that may inhibit different types of human viruses that exploit similar pathways and host factors to replicate inside cells, the authors explained. The advantage of repurposing a drug is that all of the details surrounding the drug development are already known, from the chemical synthesis steps and manufacturing processes to information regarding the different phases of clinical testing.
How AI May Prevent the Next Coronavirus Outbreak
AI detected the coronavirus long before the world’s population really knew what it was. On December 31st, a Toronto-based startup called BlueDot identified the outbreak in Wuhan; several hours after the first cases were diagnosed by local authorities.
The BlueDot team confirmed the info its system had relayed and informed their clients that very day, nearly a week before Chinese and international health organizations made official announcements. Thanks to the speed and scale of AI, BlueDot was able to get a head start over everyone else.
If nothing else, this reveals that AI will be key in forestalling the next coronavirus-like outbreak.
BlueDot isn’t the only startup harnessing AI and machine learning to combat the spread of contagious viruses. One Israel-based MedTech company, Nanox, has developed a mobile digital X-ray system that uses AI cloud-based software to diagnose infections and help prevent epidemic outbreaks.
Dubbed the Nanox System, it incorporates a vast image database, radiologist matching, diagnostic reviews and annotations, and also assistive artificial intelligence systems, which combine all of the above to arrive at an early diagnosis.