SARS CoV-2 Spike Protein in silico Interaction With ACE2 Receptors From Wild and Domestic Species

Rendón-Marín, Santiago; Martínez-Gutiérrez, Marlen; Whittaker, Gary R.; Jaimes, Javier A.; Ruíz-Saenz, Julián

doi:10.3389/fgene.2021.571707

Cited by 18 publications

(19 citation statements)

References 75 publications

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“…The HADDOCK score determined for each interaction of the peptide bromelain and RBD after docking can be described as follows: WT (−69.3 ± 3.2), SA (−78.6 ± 0.7), BR (−72.7 ± 3.3), UK (−70.7 ± 5.3), US (−71.0 ± 2.2), SG (−70.3 ± 1.5), SN (−70.5 ± 2.3), SC (−75.6 ± 0.4), IN (−68.6 ± 2.3), and NG (−82.1 ± 6.0). Since lower HADDOCK scores show a higher affinity between the peptide and protein, the interaction formed will be stronger and more stable [ 62 ]. Hence, the interaction between bromelain-derived peptide and the NG variant shows the highest affinity, followed by the SA, SC, BR, and US variants.…”

Section: Resultsmentioning

confidence: 99%

Fruit Bromelain-Derived Peptide Potentially Restrains the Attachment of SARS-CoV-2 Variants to hACE2: A Pharmacoinformatics Approach

et al. 2022

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Before entering the cell, the SARS-CoV-2 spike glycoprotein receptor-binding domain (RBD) binds to the human angiotensin-converting enzyme 2 (hACE2) receptor. Hence, this RBD is a critical target for the development of antiviral agents. Recent studies have discovered that SARS-CoV-2 variants with mutations in the RBD have spread globally. The purpose of this in silico study was to determine the potential of a fruit bromelain-derived peptide. DYGAVNEVK. to inhibit the entry of various SARS-CoV-2 variants into human cells by targeting the hACE binding site within the RBD. Molecular docking analysis revealed that DYGAVNEVK interacts with several critical RBD binding residues responsible for the adhesion of the RBD to hACE2. Moreover, 100 ns MD simulations revealed stable interactions between DYGAVNEVK and RBD variants derived from the trajectory of root-mean-square deviation (RMSD), radius of gyration (Rg), and root-mean-square fluctuation (RMSF) analysis, as well as free binding energy calculations. Overall, our computational results indicate that DYGAVNEVK warrants further investigation as a candidate for preventing SARS-CoV-2 due to its interaction with the RBD of SARS-CoV-2 variants.

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Section: Resultsmentioning

confidence: 99%

Fruit Bromelain-Derived Peptide Potentially Restrains the Attachment of SARS-CoV-2 Variants to hACE2: A Pharmacoinformatics Approach

et al. 2022

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“…As noted, SC2 appears to have a broad host range among mammals, however the full host range is unknown. Predictive in silico studies based on ACE2 analysis have described potential broad host tropism of the virus to numerous species including cat, goat and hamster (1, 2, 48, 49). These studies also predict many aquatic species including whales and dolphins to have high likelihood of binding to SC2 spike protein.…”

Section: Discussionmentioning

confidence: 99%

Development of an in vitro model for animal species susceptibility to SARS-CoV-2 replication based on expression of ACE2 and TMPRSS2 in avian cells

Kapczynski

Sweeney

Suarez

et al. 2021

Preprint

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The SARS-CoV-2 (SC2) virus has caused a worldwide pandemic because of the virus’s ability to transmit efficiently human-to-human. A key determinant of infection is the attachment of the viral spike protein to the host receptor angiotensin-converting enzyme 2 (ACE2). Because of the presumed zoonotic origin of SC2, there is no practical way to assess every species susceptibility to SC2 by direct challenge studies. In an effort to have a better predictive model of animal host susceptibility to SC2, we expressed the ACE2 and/or transmembrane serine protease 2 (TMPRSS2) genes from humans and other animal species in the avian fibroblast cell line, DF1, that is not permissive to infection. We demonstrated that expression of both human ACE2 and TMPRSS2 genes is necessary to support SC2 infection and replication in DF1 and a non-permissive sub-lineage of MDCK cells. Titers of SC2 in these cell lines were comparable to those observed in control Vero cells. To further test the model, we developed seven additional transgenic cell lines expressing the ACE2 and TMPRSS2 derived from Felis (cat), Equus (horse), Sus (pig), Capra (goat), Mesocricetus (Golden hamster), Myotis lucifugus (Little Brown bat) and Hipposideros armiger (Great Roundleaf bat) in DF1 cells. Results demonstrate permissive replication of SC2 in cat, Golden hamster, and goat species, but not pig or horse, which correlated with the results of reported challenge studies. The development of this cell culture model allows for more efficient testing of the potential susceptibility of many different animal species for SC2 and emerging variant viruses.IMPORTANCESARS-CoV-2 (SC2) is believed to have originated in animal species and jumped into humans where it has produced the greatest viral pandemic of our time. Identification of animal species susceptible to SC2 infection would provide information on potential zoonotic reservoirs, and transmission potential at the human-animal interface. Our work provides a model system to test the ability of the virus to replicate in an otherwise non-permissive cell line by transgenic insertion of the ACE2 and TMPRSS2 genes from human and other animal species. The results from our in vitro model positively correlate with animal infection studies enhancing the predicative capability of the model. Importantly, we demonstrate that both proteins are required for successful virus replication. These findings establish a framework to test other animal species for susceptibility to infection that may be critical zoonotic reservoirs for transmission, as well as to test variant viruses that arise over time.

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“…Another structural analysis of the ACE2 receptor identified 13 binding domain contacting residues of the human ACE2 receptor; domestic cats share 12 of these 13, and they also share with humans 14 of the 15 hydrogen bonds at the SARS-CoV-2 RBD/ACE2 interface [174]. A third study reported 14 human ACE2-contacting residues with both domestic cats and tigers sharing 11 of the 14 [175]. High similarity between feline and human ACE2 receptors indicates a high probability that SARS-CoV-2 will bind effectively to feline ACE2 receptors.…”

Section: The Felidaementioning

confidence: 99%

Animal Transmission of SARS-CoV-2 and the Welfare of Animals during the COVID-19 Pandemic

Ekstrand

Flanagan

Lin

et al. 2021

Animals

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The accelerated pace of research into Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) necessitates periodic summaries of current research. The present paper reviews virus susceptibilities in species with frequent human contact, and factors that are best predictors of virus susceptibility. Species reviewed were those in contact with humans through entertainment, pet, or agricultural trades, and for whom reports (either anecdotal or published) exist regarding the SARS-CoV-2 virus and/or the resulting disease state COVID-19. Available literature was searched using an artificial intelligence (AI)-assisted engine, as well as via common databases, such as Web of Science and Medline. The present review focuses on susceptibility and transmissibility of SARS-CoV-2, and polymorphisms in transmembrane protease serine 2 (TMPRSS2) and angiotensin-converting enzyme 2 (ACE2) that contribute to species differences. Dogs and pigs appear to have low susceptibility, while ferrets, mink, some hamster species, cats, and nonhuman primates (particularly Old World species) have high susceptibility. Precautions may therefore be warranted in interactions with such species, and more selectivity practiced when choosing appropriate species to serve as models for research.

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SARS CoV-2 Spike Protein in silico Interaction With ACE2 Receptors From Wild and Domestic Species

Cited by 18 publications

References 75 publications

Fruit Bromelain-Derived Peptide Potentially Restrains the Attachment of SARS-CoV-2 Variants to hACE2: A Pharmacoinformatics Approach

Fruit Bromelain-Derived Peptide Potentially Restrains the Attachment of SARS-CoV-2 Variants to hACE2: A Pharmacoinformatics Approach

Development of an in vitro model for animal species susceptibility to SARS-CoV-2 replication based on expression of ACE2 and TMPRSS2 in avian cells

Animal Transmission of SARS-CoV-2 and the Welfare of Animals during the COVID-19 Pandemic

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