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    Potential identification of SARS-CoV-2 human emergence and new COVID-19 therapeutics

    James Weger-Lucarelli, Anne M. Brown, and Amanda Sharp discuss the COVID-19 molecular model. Credits: Virginia Tech’s Jack Micallef

    A group of Virginia Tech researchers are addressing the latest questions surrounding COVID-19 through collaboration that incorporates the use of computational modeling, data, and virology. A group project on human adaptation and infection of COVID-19, “Selective sweeping of spike genes promoted human adaptation of SARS-CoV-2.” cell.. Currently, the team is based on that research to discover a cure.

    Before the pandemic began in 2020, Anne M. Brown, Assistant Professor and Science Information Consultant and Health Analysis Coordinator at the University Library, and James Wager-Lucalelli, Assistant Professor at the Faculty of Veterinary Medicine, Virginia Maryland, Science and Pathological Biology I was analyzing a mutation in the Mayarovirus that causes severe arthritis in humans.

    “We were interested in understanding how the Mayarovirus generally stings humans and adapts to mosquitoes that are abundant in the tropics,” said Weger Lucarelli. .. “Dr. Emmett Brown can analyze how viral mutations can affect the structure of proteins and their ability to infect target cells. The COVID-19 pandemic is in the United States. When I struck, I saw a natural extension of my previous work at SARS-CoV-2. “

    Meanwhile, Weger-Lucarelli of Edward Via Osteopathic Medical College in Monroe, Louisiana and his colleague Pawel Michalak have advanced sequences that identify selective sweep mutations in SARS-CoV-2 that may lead to human adaptation. I was working on a decision method. Allowed for persistent human-to-human transmission. When several mutations of interest are discovered, they contact Brown and leverage their computational biochemist expertise to mediate the binding and fusion of the receptor to ACE2, causing human infections. Streamlined the effects of mutations on the spike (S) protein. Both Weger-Lucarelli and Michalak were the corresponding authors of this work.

    “Dr. Weger Lucarelli led a project in the laboratory to identify potential mutations using state-of-the-art technology, but the biochemical and structural effects of such changes need to be understood. There was to streamline it at the atomic level and incorporate the role of glycans into it. Discovery. ” “We analyzed the structural data provided, linked the new impact of glycans on spike dynamics, and helped connect the dots.”

    They tackled possible structural mutations through data modeling and highlighted small changes that could have been driven. Human adaptationWhat has changed, in essence, to make it harmful and contagious to humans.

    “This collaboration is unique in how different our expertise is,” says Weger-Lucarelli. “Dr. Emmett Brown is a molecular modeler, bioinformatics, and I’m a virologist. We were able to productively combine different skill sets.”

    Amanda Sharp, a graduate student in genetics, bioinformatics, and computational biology, worked with Brown to find a way to map mutations and display complex data visually clearly and accurately. In addition, Xiaofeng Wang, an associate professor of the Faculty of Plant Environmental Sciences, Faculty of Agriculture and Life Sciences, is an optimized method for manipulating the SARS-CoV-2 genome and is the author of this study.

    “This project really emphasized how we can all be talented, collaborate and work together in a very influential science,” says Brown.

    This study provides a better understanding of the genetic changes required to maintain human infection after SARS-CoV-2 emerges from animal reservoirs. Given the importance of this mutation, according to Weger-Lucarelli, this portion of the viral protein may be the target of antiviral drugs or vaccines to treat the disease.

    Brown and Weger-Lucarelli continue to collaborate and are funding to study recent mutations in human SARS-CoV-2, helping to further adapt to human infections. They were recently awarded the Virginia Tech CeZAP Interdisciplinary Team Building Pilot Grant for the molecular barcode SARS-CoV-2 to scrutinize the evolutionary dynamics of in vivo. In addition, they received a Virginia Tech Data and Decisions grant to build on previous research, expand the research team’s collaborators, and develop antiviral drugs to combat COVID-19.

    “We have formed a collaborative group that combines Dr. Brown and my expertise with outstanding computational and medicinal chemistry collaborators,” added Weger Lucarelli.

    While working on the evolutionary emergence of SARS-CoV-2, Brown and Weger Lucarelli have also begun collaborating with Sanket Deshmukh, an assistant professor of chemical engineering in the Faculty of Engineering, and Andrew Lowell, an assistant professor of chemistry in the Faculty of Engineering. rice field. Science explores new routes for drug reuse that may target the SARS-CoV-2Mpro protein, a major target for antiviral treatment of COVD-19.

    According to the group, remdesivir is the only antiviral drug currently approved for use in the treatment of COVID-19. Given the large amount of data available on existing medicines and natural products, it is advantageous to start drug discovery using existing compounds as starting molecules. Virginia Tech grants the group a seed grant for data and decisions, expands collaboration, predicts compounds computationally, validates their mechanism of action, and uses a new CoV- 2 Functionalize unique compounds.

    The research group’s vision is to take advantage of recent advances in relative free energy calculations and computational resources to reasonably design and quantitatively predict drugs that may make a difference in the treatment of viruses. .. They use advanced algorithms and data modeling to predict the compounds that best target the virus-replicating aspect. Then test them first in the lab. This makes the drug discovery process more efficient and effective.

    “For me, this is how science works, really working together to put these parts of the puzzle together faster to have the greatest impact, and needles in the knowledge we have. How to move forward. These biological questions. ”

    New tools predict where coronavirus binds to human proteins

    For more information:
    Lin Kang et al, a selective sweep of the Spike gene, promoted human adaptation of SARS-CoV-2. cell (2021). DOI: 10.1016 / j.cell.2021.07.007

    Journal information:

    Provided by
    Virginia Tech

    Quote: SARS-CoV-2 The emergence of humans and the potential identification of a new COVID-19 treatment (December 9, 2021) is https: // Obtained from -cov- on December 9, 2021 human-emergence.html

    This document is subject to copyright. No part may be reproduced without written permission, except for fair transactions for personal investigation or research purposes. Content is provided for informational purposes only.

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