A deep learning-based drug repurposing screening and validation for anti-SARS-CoV-2 compounds by targeting the cell entry mechanism
Copyright © 2023 Elsevier Inc. All rights reserved..
The recent outbreak of Corona Virus Disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been a severe threat to the global public health and economy, however, effective drugs to treat COVID-19 are still lacking. Here, we employ a deep learning-based drug repositioning strategy to systematically screen potential anti-SARS-CoV-2 drug candidates that target the cell entry mechanism of SARS-CoV-2 virus from 2635 FDA-approved drugs and 1062 active ingredients from Traditional Chinese Medicine herbs. In silico molecular docking analysis validates the interactions between the top compounds and host receptors or viral spike proteins. Using a SARS-CoV-2 pseudovirus system, we further identify several drug candidates including Fostamatinib, Linagliptin, Lysergol and Sophoridine that can effectively block the cell entry of SARS-CoV-2 variants into human lung cells even at a nanomolar scale. These efforts not only illuminate the feasibility of applying deep learning-based drug repositioning for antiviral agents by targeting a specified mechanism, but also provide a valuable resource of promising drug candidates or lead compounds to treat COVID-19.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2023 |
|---|---|
| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:675 |
|---|---|
| Enthalten in: |
Biochemical and biophysical research communications - 675(2023) vom: 01. Okt., Seite 113-121 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Yao, Yingjia [VerfasserIn] |
|---|
| Links: |
|---|
| Themen: |
Antiviral Agents |
|---|
| Anmerkungen: |
Date Completed 21.08.2023 Date Revised 22.08.2023 published: Print-Electronic Citation Status MEDLINE |
|---|
| doi: |
10.1016/j.bbrc.2023.07.018 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM359681220 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM359681220 | ||
| 003 | DE-627 | ||
| 005 | 20231226081407.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231226s2023 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1016/j.bbrc.2023.07.018 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1198.xml |
| 035 | |a (DE-627)NLM359681220 | ||
| 035 | |a (NLM)37467664 | ||
| 035 | |a (PII)S0006-291X(23)00873-2 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Yao, Yingjia |e verfasserin |4 aut | |
| 245 | 1 | 2 | |a A deep learning-based drug repurposing screening and validation for anti-SARS-CoV-2 compounds by targeting the cell entry mechanism |
| 264 | 1 | |c 2023 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Completed 21.08.2023 | ||
| 500 | |a Date Revised 22.08.2023 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright © 2023 Elsevier Inc. All rights reserved. | ||
| 520 | |a The recent outbreak of Corona Virus Disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been a severe threat to the global public health and economy, however, effective drugs to treat COVID-19 are still lacking. Here, we employ a deep learning-based drug repositioning strategy to systematically screen potential anti-SARS-CoV-2 drug candidates that target the cell entry mechanism of SARS-CoV-2 virus from 2635 FDA-approved drugs and 1062 active ingredients from Traditional Chinese Medicine herbs. In silico molecular docking analysis validates the interactions between the top compounds and host receptors or viral spike proteins. Using a SARS-CoV-2 pseudovirus system, we further identify several drug candidates including Fostamatinib, Linagliptin, Lysergol and Sophoridine that can effectively block the cell entry of SARS-CoV-2 variants into human lung cells even at a nanomolar scale. These efforts not only illuminate the feasibility of applying deep learning-based drug repositioning for antiviral agents by targeting a specified mechanism, but also provide a valuable resource of promising drug candidates or lead compounds to treat COVID-19 | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Research Support, Non-U.S. Gov't | |
| 650 | 4 | |a COVID-19 | |
| 650 | 4 | |a Drug | |
| 650 | 4 | |a SARS-CoV-2 | |
| 650 | 4 | |a Target | |
| 650 | 7 | |a Antiviral Agents |2 NLM | |
| 700 | 1 | |a Zhang, Yunhan |e verfasserin |4 aut | |
| 700 | 1 | |a Li, Zexu |e verfasserin |4 aut | |
| 700 | 1 | |a Chen, Zhisong |e verfasserin |4 aut | |
| 700 | 1 | |a Wang, Xiaofeng |e verfasserin |4 aut | |
| 700 | 1 | |a Li, Zihan |e verfasserin |4 aut | |
| 700 | 1 | |a Yu, Li |e verfasserin |4 aut | |
| 700 | 1 | |a Cheng, Xiaolong |e verfasserin |4 aut | |
| 700 | 1 | |a Li, Wei |e verfasserin |4 aut | |
| 700 | 1 | |a Jiang, Wen-Jie |e verfasserin |4 aut | |
| 700 | 1 | |a Wu, Hua-Jun |e verfasserin |4 aut | |
| 700 | 1 | |a Feng, Zezhong |e verfasserin |4 aut | |
| 700 | 1 | |a Sun, Jinfu |e verfasserin |4 aut | |
| 700 | 1 | |a Fei, Teng |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Biochemical and biophysical research communications |d 1960 |g 675(2023) vom: 01. Okt., Seite 113-121 |w (DE-627)NLM000000035 |x 1090-2104 |7 nnns |
| 773 | 1 | 8 | |g volume:675 |g year:2023 |g day:01 |g month:10 |g pages:113-121 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1016/j.bbrc.2023.07.018 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 675 |j 2023 |b 01 |c 10 |h 113-121 | ||