Rational approaches to discover SARS-CoV-2/ACE2 interaction inhibitors : Pharmacophore-based virtual screening, molecular docking, molecular dynamics and binding free energy studies
© 2023 Elsevier B.V. All rights reserved..
The lack of effective treatment remains a bottleneck in combating the current coronavirus family pandemic, particularly coronavirus 2019 (COVID-19), which is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The infection of host cells by SARS-CoV-2 is mediated by the binding of its receptor-binding domain (RBD) on the spike (S) glycoprotein to the host angiotensin-converting enzyme (ACE2) receptor. As all developed and available vaccines against COVID-19 do not provide long-term immunity, the creation of an effective drug for the treatment of COVID-19 is necessary and cannot be ignored. Therefore, the aim of this study is to present a computational screening method to identify potential inhibitor candidates with a high probability of blocking the binding of RBD to the ACE2 receptor. Pharmacophore mapping, molecular docking, molecular dynamics (MD) simulations, and binding free-energy analyses were performed to identify potential inhibitor candidates against ACE2/SARS-CoV-2. In conclusion, we propose the compound PubChem-84280085 as a potential inhibitor of protein-protein interactions to disrupt the binding of the SARS-CoV-2-RBD to the ACE2 receptor.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:375 |
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| Enthalten in: |
Journal of molecular liquids - 375(2023) vom: 01. Apr., Seite 121345 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Yazdani, Mohsen [VerfasserIn] |
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| Links: |
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| Themen: |
Drug design |
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| Anmerkungen: |
Date Revised 28.02.2023 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1016/j.molliq.2023.121345 |
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| funding: |
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| PPN (Katalog-ID): |
NLM35257934X |
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| 500 | |a Date Revised 28.02.2023 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a © 2023 Elsevier B.V. All rights reserved. | ||
| 520 | |a The lack of effective treatment remains a bottleneck in combating the current coronavirus family pandemic, particularly coronavirus 2019 (COVID-19), which is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The infection of host cells by SARS-CoV-2 is mediated by the binding of its receptor-binding domain (RBD) on the spike (S) glycoprotein to the host angiotensin-converting enzyme (ACE2) receptor. As all developed and available vaccines against COVID-19 do not provide long-term immunity, the creation of an effective drug for the treatment of COVID-19 is necessary and cannot be ignored. Therefore, the aim of this study is to present a computational screening method to identify potential inhibitor candidates with a high probability of blocking the binding of RBD to the ACE2 receptor. Pharmacophore mapping, molecular docking, molecular dynamics (MD) simulations, and binding free-energy analyses were performed to identify potential inhibitor candidates against ACE2/SARS-CoV-2. In conclusion, we propose the compound PubChem-84280085 as a potential inhibitor of protein-protein interactions to disrupt the binding of the SARS-CoV-2-RBD to the ACE2 receptor | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Drug design | |
| 650 | 4 | |a Molecular docking | |
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| 650 | 4 | |a Protein–protein interaction | |
| 650 | 4 | |a SARS-CoV-2 | |
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| 700 | 1 | |a Mahdian, Soodeh |e verfasserin |4 aut | |
| 700 | 1 | |a Namazi, Mohsen |e verfasserin |4 aut | |
| 700 | 1 | |a Gharaghani, Sajjad |e verfasserin |4 aut | |
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