Identification of putative antiviral bioactive compounds derived from family Asteraceae : An in silico approach
© 2024 Wiley Periodicals LLC..
This computational study investigates 21 bioactive compounds from the Asteraceae family as potential inhibitors targeting the Spike protein (S protein) of SARS-CoV-2. Employing in silico methods and simulations, particularly CDOCKER and MM-GBSA, the study identifies two standout compounds, pterodontic acid and cichoric acid, demonstrating robust binding affinities (-46.1973 and -39.4265 kcal/mol) against the S protein. Comparative analysis with Favipiravir underscores their potential as promising inhibitors. Remarkably, these bioactives exhibit favorable ADMET properties, suggesting safety and efficacy. Molecular dynamics simulations validate their stability and interactions, signifying their potential as effective SARS-CoV-2 inhibitors.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:125 |
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| Enthalten in: |
Journal of cellular biochemistry - 125(2024), 4 vom: 15. Apr., Seite e30538 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Srivastava, Swati [VerfasserIn] |
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| Links: |
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| Themen: |
Antiviral Agents |
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| Anmerkungen: |
Date Completed 11.04.2024 Date Revised 11.04.2024 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1002/jcb.30538 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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NLM368598381 |
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| 520 | |a This computational study investigates 21 bioactive compounds from the Asteraceae family as potential inhibitors targeting the Spike protein (S protein) of SARS-CoV-2. Employing in silico methods and simulations, particularly CDOCKER and MM-GBSA, the study identifies two standout compounds, pterodontic acid and cichoric acid, demonstrating robust binding affinities (-46.1973 and -39.4265 kcal/mol) against the S protein. Comparative analysis with Favipiravir underscores their potential as promising inhibitors. Remarkably, these bioactives exhibit favorable ADMET properties, suggesting safety and efficacy. Molecular dynamics simulations validate their stability and interactions, signifying their potential as effective SARS-CoV-2 inhibitors | ||
| 650 | 4 | |a Journal Article | |
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| 650 | 4 | |a MM‐GBSA | |
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| 650 | 4 | |a molecular dynamics simulation | |
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| 700 | 1 | |a Ahmad, Saheem |e verfasserin |4 aut | |
| 700 | 1 | |a Dubey, Amit |e verfasserin |4 aut | |
| 700 | 1 | |a Saxena, Vijay Laxmi |e verfasserin |4 aut | |
| 700 | 1 | |a Haneef, Mohammad |e verfasserin |4 aut | |
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