University of Illinois at Chicago

Computer simulations explore potential COVID-19 therapeutics

Newswise — SARS-CoV-2, the new coronavirus behind the COVID-19 pandemic, infects cells by using its spike proteins to attach to proteins present on the surfaces of certain human cells, also known as ACE2 receptors. Upon binding to ACE2, the virus fuses with the host cell membrane and gains entry via this attachment.

Finding inhibitors that block key regions of the spike protein and keep the virus from infecting cells is the focus of many scientists from around world.

At the University of Illinois at Chicago, researchers recently published a study in the journal ACS Nano that details findings from computer simulations seeking to identify these inhibitors, which eventually could assist chemists to develop new medicines to combat the coronavirus.

Using a recently published X-ray crystal structure of the receptor-binding domain of SARS-CoV-2 when it is bound to ACE2, the researchers were able to identify 15 amino acids from ACE2 that interact directly with the viral spike protein.

Yanxiao Han, a UIC Ph.D. student in chemistry and first author on the paper, and Petr Král, UIC professor of chemistry, physics, biopharmaceutical sciences and chemical engineering, used computer modeling to design and assess four peptides that mimic the virus-binding domain of the human protein that allows SARS-CoV-2 to enter cells.

Their molecular dynamics simulations revealed a double alpha helix extracted from ACE2 as a highly stable peptide and potential defender from the virus, capable of blocking the spike proteins.

“A single alpha helix was not particularly stable,” said Král, senior author of the study. “So, the discovery that a pair of linked self-supporting helices can provide strong and stable binding was very exciting.”

Han and Král hope that simple peptides might do the job of healing the patients in later stages by slowing down the activity of the virus.

“Such peptides might have limited secondary impact on the organisms,” Král said. “These are not vaccines but possible therapeutics for inhalation.”

The peptides still need to be tested in the lab and in patients, but being able to narrow down drug candidates on the computer could help advance this process, according to the researchers.

Han’s work related to the study is supported through the UIC Graduate College Dean’s Scholar Fellowship.




Filters close

Showing results

110 of 4573
Released: 15-Jan-2021 5:40 PM EST
Research Links Social Isolation to COVID-19 Protocol Resistance
Humboldt State University

As health officials continue to implore the public to wear masks and practice social distancing, recent research by Humboldt State University Psychology Professor Amber Gaffney provides key insights into connections between social isolation, conspiratorial thinking, and resistance to COVID-19 protocols.

Newswise: Rapid blood test identifies COVID-19 patients at high risk of severe disease
Released: 15-Jan-2021 5:35 PM EST
Rapid blood test identifies COVID-19 patients at high risk of severe disease
Washington University in St. Louis

Scientists at Washington University School of Medicine in St. Louis have shown that a relatively simple and rapid blood test can predict which patients with COVID-19 are at highest risk of severe complications or death. The blood test measures levels of mitochondrial DNA, which normally resides inside the energy factories of cells. Mitochondrial DNA spilling out of cells and into the bloodstream is a sign that a particular type of violent cell death is taking place in the body.

Released: 15-Jan-2021 2:55 PM EST
COVID-19 deaths really are different. But best practices for ICU care should still apply, studies suggest.
Michigan Medicine - University of Michigan

COVID-19 deaths are indeed different from other lung failure deaths, according to two recent studies, with 56% of COVID-19 patients dying primarily from the lung damage caused by the virus, compared with 22% of those whose lungs fail due to other causes. But, the researchers conclude, the kind of care needed to help sustain people through the worst cases of all forms of lung failure is highly similar, and just needs to be fine-tuned.

Released: 15-Jan-2021 2:50 PM EST
45% of adults over 65 lack online medical accounts that could help them sign up for COVID-19 vaccinations
Michigan Medicine - University of Michigan

As the vaccination of older adults against COVID-19 begins across the country, new poll data suggests that many of them don’t yet have access to the “patient portal” online systems that could make it much easier for them to schedule a vaccination appointment. In all, 45% of adults aged 65 to 80 had not set up an account with their health provider’s portal system.

Released: 15-Jan-2021 1:30 PM EST
New England Journal of Medicine publishes COVID-19 treatment trial results
University of Texas at San Antonio

A clinical trial involving COVID-19 patients hospitalized at UT Health San Antonio and University Health, among roughly 100 sites globally, found that a combination of the drugs baricitinib and remdesivir reduced time to recovery, according to results published Dec. 11 in the New England Journal of Medicine.

Released: 15-Jan-2021 12:40 PM EST
DNA test can quickly identify pneumonia in patients with severe COVID-19, aiding faster treatment
University of Cambridge

Researchers have developed a DNA test to quickly identify secondary infections in COVID-19 patients, who have double the risk of developing pneumonia while on ventilation than non-COVID-19 patients.

Released: 15-Jan-2021 12:30 PM EST
Fight CRC To Present Research Findings on The Impact of COVID-19 on the Colorectal Cancer Community at 2021 GI ASCO
Fight Colorectal Cancer

Fight Colorectal Cancer presents abstract at Gastrointestinal Cancer Symposium highlighting the need to address the barriers and opportunities for care within the colorectal cancer community during the COVID-19 pandemic

Released: 15-Jan-2021 12:25 PM EST
Technion to Award Honorary Doctorate to Pfizer CEO Dr. Albert Bourla
American Technion Society

Israel's Technion will award an honorary doctorate to Pfizer CEO and Chairman Dr. Albert Bourla, for leading the development of the novel vaccine against SARS-CoV-2, the virus that causes COVID-19. The honorary doctorate will be conferred at the Technion Board of Governors meeting in November 2021.

Released: 15-Jan-2021 11:30 AM EST
UW researchers develop tool to equitably distribute limited vaccines
University of Wisconsin-Madison

Researchers at the University of Wisconsin School of Medicine and Public Health and UW Health have developed a tool that incorporates a person’s age and socioeconomic status to prioritize vaccine distribution among people who otherwise share similar risks due to their jobs.


Showing results

110 of 4573

close
1.07942