Intermolecular Interaction Analyses on SARS-CoV-2 Spike Protein Receptor Binding Domain and Human Angiotensin-Converting Enzyme 2 Receptor-Blocking Antibody/Peptide Using Fragment Molecular Orbital Calculation.
作者： Kaori Fukuzawa , Kaori Fukuzawa , Yu-Shi Tian , Chiduru Watanabe , Teruki Honma
DOI: 10.1021/ACS.JPCLETT.1C00663
关键词:
摘要: The spike glycoprotein (S-protein) mediates SARS-CoV-2 entry via intermolecular interaction with human angiotensin-converting enzyme 2. receptor binding domain (RBD) of the S-protein has been considered critical for this and acts as target numerous neutralizing antibodies antiviral peptides. This study used fragment molecular orbital method to analyze interactions between RBD antibodies/peptides extracted crucial residues that can be epitopes. evaluated interfragment energy values 12 showed a fairly good correlation experimental activity pIC50 (R2 = 0.540). Nine (T415, K417, Y421, F456, A475, F486, N487, N501, Y505) were confirmed being crucial. Pair decomposition analyses hydrogen bonds, electrostatic interactions, π-orbital are important. Our results provide essential information understanding SARS-CoV-2-antibody/peptide may play roles in future antibody/antiviral drug design.
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