t typically takes many years of experiments to develop a new medicine. Although vaccines to protect against disease from the novel coronavirus are starting to reach clinics around the world, patients and doctors will still need treatments to manage COVID-19 symptoms for some time.
At Pacific Northwest National Laboratory (PNNL), computational biologists, structural biologists, and analytical chemists are using their expertise to safely accelerate the design step of the COVID-19 drug discovery process.
Rather than finding a new drug by trial and error, scientists are taking the three-dimensional structures of proteins from the novel coronavirus and using computer modeling and machine learning to identify a unique molecule that best fits inside a binding pocket on a protein’s surface. Ideally, that molecule clogs the viral protein and prevents it from functioning.
“Drug research and development is a complex, costly, and time-consuming process, particularly considering the majority of molecules advanced from the design phase fail in clinical trials,” said PNNL computational data scientist Neeraj Kumar. “Computer-based screening incorporates chemical information during the design process to increase a drug candidate’s potential for success in clinical testing.”
Developing an approach to speed drug discovery during this pandemic could also reveal new design steps that might be useful during the next outbreak.
Clogging coronavirus proteins
There are almost 30 different proteins in this novel coronavirus that are potential targets for COVID-19 drug discovery. Combine that with millions of molecules that are potential drug candidates, and the possibilities for matching molecules to specific proteins are mind-boggling.
To narrow the options towards molecules with potential to become medicines, Kumar and his team first use molecular docking to virtually screen libraries of known molecules and regulatory-approved drugs. Ones that fit in the binding pocket of a particular coronavirus protein make the short list for the next step of the process: testing the fit with actual proteins and molecules.
Experimental scientists then combine the molecules on this short list with purified coronavirus protein and “weigh them” with native mass spectrometry to see if the protein picked up the molecule. This technique measures interactions between the protein and the molecules and can confirm the predicted binding.
Image Credit: Timothy Holland | Pacific Northwest National Laboratory
Researchers from Duke University are developing a flu shot with the new technology that was used for two coronavirus vaccines. Both the Pfizer-BioNTech and the Moderna shots use part of the virus's genetic code [...]
Researchers from the University of Liverpool have shown the potential of repurposing an existing and cheap drug into a long-acting injectable therapy that could be used to treat Covid-19. In a paper published in the journal Nanoscale, [...]
Researchers have developed a new superbug-destroying coating that could be used on wound dressings and implants to prevent and treat potentially deadly bacterial and fungal infections. The material is one of the thinnest antimicrobial [...]
The U.S. is recommending a "pause" in administration of the single-dose Johnson & Johnson COVID-19 vaccine to investigate reports of potentially dangerous blood clots. In a joint statement Tuesday, the Centers for Disease Control [...]
The South African coronavirus variant is better at "breaking through" the defences of the Pfizer/BioNTech vaccine than other forms of the virus, Israeli experts said Sunday. However, one of the authors told AFP that [...]
EPFL scientists have developed AI-powered nanosensors that let researchers track various kinds of biological molecules without disturbing them. The tiny world of biomolecules is rich in fascinating interactions between a plethora of different agents [...]
A team of researchers from the Institute for Infectious Diseases (IFIK) at the University of Bern and the Federal Institute of Virology and Immunology (IVI) have assessed virus growth and activation of the cellular [...]
Researchers at Brown University have succeeded in creating the first wireless, implantable, rechargeable, long-term brain-computer interface. The wireless BCIs have been implanted in pigs and monkeys for over 13 months without issue, and human [...]
The coronavirus outbreak made household names of companies like Moderna Inc. and BioNTech SE, whose shots offered hope for ending the pandemic. Now a new wave of vaccines is on the horizon that may get the [...]
Researchers at the University of Southampton have developed a new way of using nanomaterials to identify and enrich skeletal stem cells—a discovery which could eventually lead to new treatments for major bone fractures and [...]
In March 2020, Hannu Rajaniemi pivoted his biotech company Helix Nanotechnologies' focus from cancer therapies to Covid-19 vaccines. The role biotech start-ups can play in a pandemic Rajaniemi originally co-founded Helix Nanotechnologies in Cambridge, Massachusetts in [...]
The rapid mass testing strategy costing just £1 a day per child can get children back to school and economies up and running, according to experts. That is the small price of the [...]
Covid-19 vaccines are incredibly good at preventing severe symptoms and hospitalization, but they’re probably less effective at stopping transmission. To do that, we might need a different kind of vaccine altogether. Because SARS-CoV-2 is [...]
For many scientists, challenging the idea that SARS-CoV-2 has natural origins is seen as career suicide. But a vocal few say it shouldn't be disregarded or lumped in with conspiracy theories. Nikolai Petrovsky was scrolling [...]
The most widely used approach to testing for COVID-19 requires a polymerase chain reaction (PCR) test, which involves taking a swab of the back of the throat and far inside the nose. In a [...]