Screening of Inhibitors against Idiopathic Pulmonary Fibrosis : Few-shot Machine Learning and Molecule Docking based Drug Repurposing
Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net..
INTRODUCTION: Idiopathic pulmonary fibrosis is a chronic progressive disorder and is diagnosed as post-COVID fibrosis. Idiopathic pulmonary fibrosis has no effective treatment because of the low therapeutic effects and side effects of currently available drugs.
AIM: The aim is to screen new inhibitors against idiopathic pulmonary fibrosis from traditional Chinese medicines.
METHODS: Few-shot-based machine learning and molecule docking were used to predict the potential activities of candidates and calculate the ligand-receptor interactions. In vitro A549 cell model was taken to verify the effects of the selected leads on idiopathic pulmonary fibrosis.
RESULTS: A logistic regression classifier model with an accuracy of 0.82 was built and, combined with molecule docking, used to predict the activities of candidates. 6 leads were finally screened out and 5 of them were in vitro experimentally verified as effective inhibitors against idiopathic pulmonary fibrosis.
CONCLUSION: Herbacetin, morusin, swertiamarin, vicenin-2, and vitexin were active inhibitors against idiopathic pulmonary fibrosis. Swertiamarin exhibited the highest anti-idiopathic pulmonary fibrosis effect and should be further in vivo investigated for its activity.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2024 2023 |
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| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:20 |
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| Enthalten in: |
Current computer-aided drug design - 20(2023), 2 vom: 04., Seite 134-144 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Chang, Jun [VerfasserIn] |
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| Links: |
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| Themen: |
4038595T7Y |
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| Anmerkungen: |
Date Completed 23.10.2023 Date Revised 23.10.2023 published: Print Citation Status MEDLINE |
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| doi: |
10.2174/1573409919666230417080832 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM355708094 |
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| 500 | |a published: Print | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net. | ||
| 520 | |a INTRODUCTION: Idiopathic pulmonary fibrosis is a chronic progressive disorder and is diagnosed as post-COVID fibrosis. Idiopathic pulmonary fibrosis has no effective treatment because of the low therapeutic effects and side effects of currently available drugs | ||
| 520 | |a AIM: The aim is to screen new inhibitors against idiopathic pulmonary fibrosis from traditional Chinese medicines | ||
| 520 | |a METHODS: Few-shot-based machine learning and molecule docking were used to predict the potential activities of candidates and calculate the ligand-receptor interactions. In vitro A549 cell model was taken to verify the effects of the selected leads on idiopathic pulmonary fibrosis | ||
| 520 | |a RESULTS: A logistic regression classifier model with an accuracy of 0.82 was built and, combined with molecule docking, used to predict the activities of candidates. 6 leads were finally screened out and 5 of them were in vitro experimentally verified as effective inhibitors against idiopathic pulmonary fibrosis | ||
| 520 | |a CONCLUSION: Herbacetin, morusin, swertiamarin, vicenin-2, and vitexin were active inhibitors against idiopathic pulmonary fibrosis. Swertiamarin exhibited the highest anti-idiopathic pulmonary fibrosis effect and should be further in vivo investigated for its activity | ||
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