Studying How nCoV-2019 Binds to Target Location in the Human Body

Project Leads: Jeffery Klauda, Mahdi Ghorbani

Department of Chemical and Biomolecular Engineering

University of Maryland Department of Chemical and Biomolecular Engineering (ChBE) researchers are investigating the mechanism of the novel coronavirus (nCoV-2019) upon binding to its target location in the human body.

The coronavirus acts by first attaching to human cells through a protein known as the angiotensin converter enzyme (ACE2). The ability of nCoV-2019 to attach to ACE2 is among the most important determinants of viral infectivity in coronaviruses and therefore is also a major target for vaccination and antiviral strategies. A past coronavirus—the severe acute respiratory syndrome-associated coronavirus (SARS-CoV)—caused an epidemic in 2002–2003, and showed the critical importance of protein mutations in the virus that increased its ability to attach to human the human ACE2 protein. Moreover, nCoV-2019 may further mutate to be even more dangerous.

Recognizing this, ChBE Associate Professor Jeffery Klauda and ChBE Ph.D. student Mahdi Ghorbani are investigating the importance of every protein amino acid that is at the interface between nCOV-2019 and human ACE2 using computer simulations at the molecular scale. These in-silico (done using the computer) techniques will help understand the critical role of amino acids at the interface to highlight crucial interactions that can be used for drug binding hot spots for drug development. From an evolutional perspective, we also compare the dynamic mechanism of nCOV-2019 and compare to SARS-CoV, which will also help predict mutations in the nCOV-2019 to guide drug developers for better solutions to combat future coronavirus mutations.