Deciphering ACE2-RBD binding affinity through peptide scanning : A molecular dynamics simulation approach
Copyright © 2024 Elsevier Ltd. All rights reserved..
Rapid discovery of target information for protein-protein interactions (PPIs) is significant in drug design, diagnostics, vaccine development, antibody therapy, etc. Peptide microarray is an ideal tool for revealing epitope information of PPIs. In this work, the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) spike receptor-binding domain (RBD) and the host cell receptor angiotensin-converting enzyme 2 (ACE2) were introduced as a model to study the epitope information of RBD-specific binding to ACE2 via a combination of theoretical calculations and experimental validation. Through dock and molecular dynamics simulations, it was found that among the 22 peptide fragments that consist of RBD, #14 (YNYLYRLFRKSNLKP) has the highest binding strength. Subsequently, the experiments of peptide microarray constructed based on plasmonic materials chip also confirmed the theoretical calculation data. Compared to other methods, such as phage display technology and surface plasmon resonance (SPR), this method is rapid and cost-effective, providing insights into the investigation of pathogen invasion processes and the timely development of peptide drugs and other fields.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:173 |
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| Enthalten in: |
Computers in biology and medicine - 173(2024) vom: 12. Apr., Seite 108325 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Tang, Jiahu [VerfasserIn] |
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| Links: |
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| Themen: |
Angiotensin-Converting Enzyme 2 |
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| Anmerkungen: |
Date Completed 17.04.2024 Date Revised 17.04.2024 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1016/j.compbiomed.2024.108325 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| 520 | |a Copyright © 2024 Elsevier Ltd. All rights reserved. | ||
| 520 | |a Rapid discovery of target information for protein-protein interactions (PPIs) is significant in drug design, diagnostics, vaccine development, antibody therapy, etc. Peptide microarray is an ideal tool for revealing epitope information of PPIs. In this work, the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) spike receptor-binding domain (RBD) and the host cell receptor angiotensin-converting enzyme 2 (ACE2) were introduced as a model to study the epitope information of RBD-specific binding to ACE2 via a combination of theoretical calculations and experimental validation. Through dock and molecular dynamics simulations, it was found that among the 22 peptide fragments that consist of RBD, #14 (YNYLYRLFRKSNLKP) has the highest binding strength. Subsequently, the experiments of peptide microarray constructed based on plasmonic materials chip also confirmed the theoretical calculation data. Compared to other methods, such as phage display technology and surface plasmon resonance (SPR), this method is rapid and cost-effective, providing insights into the investigation of pathogen invasion processes and the timely development of peptide drugs and other fields | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Molecular dynamics simulation | |
| 650 | 4 | |a Peptides | |
| 650 | 4 | |a Plasmonic materials | |
| 650 | 4 | |a Protein-protein interactions | |
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| 700 | 1 | |a Hu, Ruibin |e verfasserin |4 aut | |
| 700 | 1 | |a Liu, Yiyi |e verfasserin |4 aut | |
| 700 | 1 | |a Liu, Jingchao |e verfasserin |4 aut | |
| 700 | 1 | |a Wang, Guanghui |e verfasserin |4 aut | |
| 700 | 1 | |a Lv, Jiahui |e verfasserin |4 aut | |
| 700 | 1 | |a Cheng, Li |e verfasserin |4 aut | |
| 700 | 1 | |a He, Tingzhen |e verfasserin |4 aut | |
| 700 | 1 | |a Liu, Ying |e verfasserin |4 aut | |
| 700 | 1 | |a Shao, Pan-Lin |e verfasserin |4 aut | |
| 700 | 1 | |a Zhang, Bo |e verfasserin |4 aut | |
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