In Silico Evaluation of NO-Sartans against SARS-CoV-2
Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net..
INTRODUCTION: Numerous clinical trials are currently investigating the potential of nitric oxide (NO) as an antiviral agent against coronaviruses, including SARS-CoV-2. Additionally, some researchers have reported positive effects of certain Sartans against SARS-CoV-2.
METHOD: Considering the impact of NO-Sartans on the cardiovascular system, we have compiled information on the general structure, synthesis methods, and biological studies of synthesized NOSartans. In silico evaluation of all NO-Sartans and approved sartans against three key SARS-CoV- -2 targets, namely Mpro (PDB ID: 6LU7), NSP16 (PDB ID: 6WKQ), and ACE-2 (PDB ID: 1R4L), was performed using MOE.
RESULTS: Almost all NO-Sartans and approved sartans demonstrated promising results in inhibiting these SARS-CoV-2 targets. Compound 36 (CLC-1280) showed the best docking scores against the three evaluated targets and was further evaluated using molecular dynamics (MD) simulations.
CONCLUSION: Based on our in silico studies, CLC-1280 (a Valsartan dinitrate) has the potential to be considered as an inhibitor of the SARS-CoV-2 virus. However, further in vitro and in vivo evaluations are necessary for the drug development process.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2024 |
|---|---|
| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - year:2024 |
|---|---|
| Enthalten in: |
Current drug discovery technologies - (2024) vom: 05. März |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Omidkhah, Negar [VerfasserIn] |
|---|
| Links: |
|---|
| Themen: |
COVID 19 |
|---|
| Anmerkungen: |
Date Revised 06.03.2024 published: Print-Electronic Citation Status Publisher |
|---|
| doi: |
10.2174/0115701638279362240223070810 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM369355296 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM369355296 | ||
| 003 | DE-627 | ||
| 005 | 20240306233747.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 240306s2024 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.2174/0115701638279362240223070810 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1318.xml |
| 035 | |a (DE-627)NLM369355296 | ||
| 035 | |a (NLM)38445698 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Omidkhah, Negar |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a In Silico Evaluation of NO-Sartans against SARS-CoV-2 |
| 264 | 1 | |c 2024 | |
| 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 Revised 06.03.2024 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status Publisher | ||
| 520 | |a Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net. | ||
| 520 | |a INTRODUCTION: Numerous clinical trials are currently investigating the potential of nitric oxide (NO) as an antiviral agent against coronaviruses, including SARS-CoV-2. Additionally, some researchers have reported positive effects of certain Sartans against SARS-CoV-2 | ||
| 520 | |a METHOD: Considering the impact of NO-Sartans on the cardiovascular system, we have compiled information on the general structure, synthesis methods, and biological studies of synthesized NOSartans. In silico evaluation of all NO-Sartans and approved sartans against three key SARS-CoV- -2 targets, namely Mpro (PDB ID: 6LU7), NSP16 (PDB ID: 6WKQ), and ACE-2 (PDB ID: 1R4L), was performed using MOE | ||
| 520 | |a RESULTS: Almost all NO-Sartans and approved sartans demonstrated promising results in inhibiting these SARS-CoV-2 targets. Compound 36 (CLC-1280) showed the best docking scores against the three evaluated targets and was further evaluated using molecular dynamics (MD) simulations | ||
| 520 | |a CONCLUSION: Based on our in silico studies, CLC-1280 (a Valsartan dinitrate) has the potential to be considered as an inhibitor of the SARS-CoV-2 virus. However, further in vitro and in vivo evaluations are necessary for the drug development process | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a COVID 19 | |
| 650 | 4 | |a NO-sartans | |
| 650 | 4 | |a SARS-CoV-2 | |
| 650 | 4 | |a cardiovascular system | |
| 650 | 4 | |a in silico studies | |
| 650 | 4 | |a nitric oxide | |
| 700 | 1 | |a Hadizadeh, Farzin |e verfasserin |4 aut | |
| 700 | 1 | |a Ghodsi, Razieh |e verfasserin |4 aut | |
| 700 | 1 | |a Kesharwani, Prashant |e verfasserin |4 aut | |
| 700 | 1 | |a Sahebkar, Amirhossein |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Current drug discovery technologies |d 2004 |g (2024) vom: 05. März |w (DE-627)NLM160661455 |x 1875-6220 |7 nnns |
| 773 | 1 | 8 | |g year:2024 |g day:05 |g month:03 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.2174/0115701638279362240223070810 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |j 2024 |b 05 |c 03 | ||