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dc.contributor.authorÇubuk, Hasanen_US
dc.contributor.authorÖzbi·l, Mehmeten_US
dc.identifier.citationÇubuk, H., & Özbi̇l, M. (2022). In silico analysis of SARS-CoV-2 spike protein N501Y and N501T mutations effects on human ACE2 binding. Journal of Molecular Graphics and Modelling, 108260.en_US
dc.description.abstractThe SARS-CoV-2 is an RNA-based virus and the most vital step of its survival is the attachment to hACE2 through its spike protein. Although SARS-CoV-2 has the ability to maintain high accurate replication and it can be accepted as a low mutation risked virus, it already showed more than nine thousand mutations in spike protein, of which 44 mutations are located within a 3.2 Å interacting distance from the hACE2 receptor. Mutations on spike protein, N501Y and N501T raised serious concerns for higher transmissibility and resistance towards current vaccines. In the current study, the mutational outcomes of N501Y and N501T on the hACE2-SARS CoV-2 spike protein complexation were analyzed by employing all-atom classic molecular dynamics (MD) simulations. These simulations revealed that both N501Y and N501T mutations increased the binding strength of spike protein to the host hACE2, predicted by binding free energy analysis via MM/GBSA rescoring scheme. This study highlights the importance of energy-based analysis for identifying mutational outcomes and will shed light on handling long-term and effective treatment strategies including repurposing anti-viral drugs, anti-SARS-CoV-2 antibodies, vaccines, and antisense based-therapiesen_US
dc.publisherElsevier Inc.en_US
dc.relation.ispartofJournal of Molecular Graphics and Modellingen_US
dc.subjectEffect of Mutations on Binding Energyen_US
dc.subjecthACE2-SARS-CoV-2 Spike Protein Bindingen_US
dc.subjectMolecular Dynamics Simulationsen_US
dc.subjectN501Y and N501T Mutationsen_US
dc.subjectSARS-CoV-2 Mutationsen_US
dc.titleIn Silico Analysis of SARS-CoV-2 Spike Protein N501Y and N501T Mutation Effects on Human ACE2 Bindingen_US
dc.departmentFen-Edebiyat Fakültesi, Moleküler Biyoloji ve Genetik Bölümüen_US

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