In silico study of interaction between SARS-COV-2 and ACE2 from animal orthologs

SARS-COV-2 is the coronavirus responsible for COVID-19, which led to the 2019 pandemic outbreak. Firstly observed in Wuhan city, Hubei province, China, it rapidly spread around the world, causing about 376 millions infection and 5 mil- lions deaths to date. Despite the majority of published studies about the virus dynamic into the host are human-related, continuous evidences demonstrate the importance of studying the behaviour of SARS-COV-2 in non-human species. Here we study the interaction of SARS-COV-2 and its specific receptor ACE2, in significant species, possibly related with initial transmission of SARS-COV-2 from animal species to humans, utilizing Molecular Dynamics simulations (MD) as investigation tool. We select two species, referring only to certain informa- tions, coming from Wuhan wet market wild-species selling lists and once iden- tified them, we conduct MDs in order to find key quantities as Binding (free?) energy, number and formation of Hydrogen bonds and salt bridges, between the to molecules to find out the interaction behaviour of the complex. Following this approach we are now able to shed light on the binding between SARS-COV-2 and ACE2 from Raccoon-dog (Nyctereus Procyonides) and Red Fox (Vulpes Vulpes). Furthermore, looking at the path traced by scientists toward the detection of SARS-COV-2 origin, we also investigate the behaviour of RaTG13 coronavirus binding ACE2 from the same two species. We demonstrate how in silico study show a likely binding between Raccoon Dog and Red Fox ACE2 receptor with reference to human binding energy and shed light on the importance of glyco- sylations in the molecular dynamics simulation of protein. Finally we find a surprising results about the chicken (Gallus Gallus): is is experimentally not infected by SARS-COV-2, but its ACE2 receptor shows a great binding affinity to SARS-COV-2 Receptor Binding Domain.