Insight into the LFA-1/SARS-CoV-2 Orf7a Complex by Protein–Protein Docking, Molecular Dynamics, and MM-GBSA Calculations | Zendy

Alberto Ongaro | Zendy; Erika Oselladore | Zendy; Maurizio Memo | Zendy; Giovanni Ribaudo | Zendy; Alessandra Giacelli | Zendy

Open Access

Insight into the LFA-1/SARS-CoV-2 Orf7a Complex by Protein–Protein Docking, Molecular Dynamics, and MM-GBSA Calculations

Author(s) -

Alberto Ongaro,

Erika Oselladore,

Maurizio Memo,

Giovanni Ribaudo,

Alessandra Giacelli

Publication year - 2021

Publication title -

journal of chemical information and modeling

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.24

H-Index - 160

eISSN - 1549-960X

pISSN - 1549-9596

DOI - 10.1021/acs.jcim.1c00198

Subject(s) - orfs , docking (animal) , in silico , computational biology , covid-19 , coronavirus , vcam 1 , chemistry , protein structure , open reading frame , biology , microbiology and biotechnology , cell adhesion molecule , icam 1 , peptide sequence , biochemistry , gene , medicine , nursing , disease , pathology , infectious disease (medical specialty)

In the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) genome, open reading frames (ORFs) encode for viral accessory proteins. Among these, Orf7a structurally resembles the members of the immunoglobulin (Ig) superfamily and intracellular adhesion molecules (ICAMs), in particular. ICAMs are involved in integrin binding through lymphocyte function-associated antigen 1 (LFA-1). Based on such considerations and on previous findings on SARS-CoV, it has been postulated that the formation of the LFA-1/Orf7a complex could contribute to SARS-CoV-2 infectivity and pathogenicity. With the current work, we aim at providing insight into this macromolecular assembly, taking advantage of the recently reported SARS-CoV-2 Orf7a structure. Protein-protein docking, molecular dynamics (MD) simulations, and a Molecular Mechanical-Generalized Born Surface Area (MM-GBSA)-based stage were enrolled to provide refined models.

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