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• W3102090680 endingPage "4739" @default.
• W3102090680 startingPage "4722" @default.
• W3102090680 abstract "Due to the COVID-19 pandemic, researchers have attempted to identify complex structures of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike glycoprotein (S-protein) with angiotensin-converting enzyme 2 (ACE2) or a blocking antibody. However, the molecular recognition mechanism-critical information for drug and antibody design-has not been fully clarified at the amino acid residue level. Elucidating such a microscopic mechanism in detail requires a more accurate molecular interpretation that includes quantum mechanics to quantitatively evaluate hydrogen bonds, XH/π interactions (X = N, O, and C), and salt bridges. In this study, we applied the fragment molecular orbital (FMO) method to characterize the SARS-CoV-2 S-protein binding interactions with not only ACE2 but also the B38 Fab antibody involved in ACE2-inhibitory binding. By analyzing FMO-based interaction energies along a wide range of binding interfaces carefully, we identified amino acid residues critical for molecular recognition between S-protein and ACE2 or B38 Fab antibody. Importantly, hydrophobic residues that are involved in weak interactions such as CH-O hydrogen bond and XH/π interactions, as well as polar residues that construct conspicuous hydrogen bonds, play important roles in molecular recognition and binding ability. Moreover, through these FMO-based analyses, we also clarified novel hot spots and epitopes that had been overlooked in previous studies by structural and molecular mechanical approaches. Altogether, these hot spots/epitopes identified between S-protein and ACE2/B38 Fab antibody may provide useful information for future antibody design, evaluation of the binding property of the SARS-CoV-2 variants including its N501Y, and small or medium drug design against the SARS-CoV-2." @default.
• W3102090680 created "2020-11-23" @default.
• W3102090680 creator A5054336320 @default.
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• W3102090680 creator A5084712590 @default.
• W3102090680 date "2021-01-01" @default.
• W3102090680 modified "2023-10-03" @default.
• W3102090680 title "Molecular recognition of SARS-CoV-2 spike glycoprotein: quantum chemical hot spot and epitope analyses" @default.
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• W3102090680 doi "https://doi.org/10.1039/d0sc06528e" @default.
• W3102090680 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35355624" @default.
• W3102090680 hasPublicationYear "2021" @default.
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