Different In Silico Approaches Using Heterocyclic Derivatives against the Binding between Different Lineages of SARS-CoV-2 and ACE2
Over the last few years, the study of the SARS-CoV-2 spike protein and its mutations has become essential in understanding how it interacts with human host receptors. Since the crystallized structure of the spike protein bound to the angiotensin-converting enzyme 2 (ACE2) receptor was released (PDB code 6M0J), in silico studies have been performed to understand the interactions between these two proteins. Specifically, in this study, heterocyclic compounds with different chemical characteristics were examined to highlight the possibility of interaction with the spike protein and the disruption of the interaction between ACE2 and the spike protein. Our results showed that these compounds interacted with the spike protein and interposed in the interaction zone with ACE2. Although further studies are needed, this work points to these heterocyclic push-pull compounds as possible agents capable of interacting with the spike protein, with the potential for the inhibition of spike protein-ACE2 binding.
Medienart: |
E-Artikel |
---|
Erscheinungsjahr: |
2023 |
---|---|
Erschienen: |
2023 |
Enthalten in: |
Zur Gesamtaufnahme - volume:28 |
---|---|
Enthalten in: |
Molecules (Basel, Switzerland) - 28(2023), 9 vom: 05. Mai |
Sprache: |
Englisch |
---|
Beteiligte Personen: |
Sipala, Federica [VerfasserIn] |
---|
Links: |
---|
Themen: |
Angiotensin-Converting Enzyme 2 |
---|
Anmerkungen: |
Date Completed 15.05.2023 Date Revised 15.05.2023 published: Electronic Citation Status MEDLINE |
---|
doi: |
10.3390/molecules28093908 |
---|
funding: |
|
---|---|
Förderinstitution / Projekttitel: |
|
PPN (Katalog-ID): |
NLM356780937 |
---|
LEADER | 01000naa a22002652 4500 | ||
---|---|---|---|
001 | NLM356780937 | ||
003 | DE-627 | ||
005 | 20231226071207.0 | ||
007 | cr uuu---uuuuu | ||
008 | 231226s2023 xx |||||o 00| ||eng c | ||
024 | 7 | |a 10.3390/molecules28093908 |2 doi | |
028 | 5 | 2 | |a pubmed24n1189.xml |
035 | |a (DE-627)NLM356780937 | ||
035 | |a (NLM)37175318 | ||
035 | |a (PII)3908 | ||
040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
041 | |a eng | ||
100 | 1 | |a Sipala, Federica |e verfasserin |4 aut | |
245 | 1 | 0 | |a Different In Silico Approaches Using Heterocyclic Derivatives against the Binding between Different Lineages of SARS-CoV-2 and ACE2 |
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 15.05.2023 | ||
500 | |a Date Revised 15.05.2023 | ||
500 | |a published: Electronic | ||
500 | |a Citation Status MEDLINE | ||
520 | |a Over the last few years, the study of the SARS-CoV-2 spike protein and its mutations has become essential in understanding how it interacts with human host receptors. Since the crystallized structure of the spike protein bound to the angiotensin-converting enzyme 2 (ACE2) receptor was released (PDB code 6M0J), in silico studies have been performed to understand the interactions between these two proteins. Specifically, in this study, heterocyclic compounds with different chemical characteristics were examined to highlight the possibility of interaction with the spike protein and the disruption of the interaction between ACE2 and the spike protein. Our results showed that these compounds interacted with the spike protein and interposed in the interaction zone with ACE2. Although further studies are needed, this work points to these heterocyclic push-pull compounds as possible agents capable of interacting with the spike protein, with the potential for the inhibition of spike protein-ACE2 binding | ||
650 | 4 | |a Journal Article | |
650 | 4 | |a SARS-CoV-2 | |
650 | 4 | |a heterocyclic derivatives | |
650 | 4 | |a molecular modeling | |
650 | 7 | |a spike protein, SARS-CoV-2 |2 NLM | |
650 | 7 | |a Spike Glycoprotein, Coronavirus |2 NLM | |
650 | 7 | |a Angiotensin-Converting Enzyme 2 |2 NLM | |
650 | 7 | |a EC 3.4.17.23 |2 NLM | |
700 | 1 | |a Cavallaro, Gianfranco |e verfasserin |4 aut | |
700 | 1 | |a Forte, Giuseppe |e verfasserin |4 aut | |
700 | 1 | |a Satriano, Cristina |e verfasserin |4 aut | |
700 | 1 | |a Giuffrida, Alessandro |e verfasserin |4 aut | |
700 | 1 | |a Fraix, Aurore |e verfasserin |4 aut | |
700 | 1 | |a Spadaro, Angelo |e verfasserin |4 aut | |
700 | 1 | |a Petralia, Salvatore |e verfasserin |4 aut | |
700 | 1 | |a Bonaccorso, Carmela |e verfasserin |4 aut | |
700 | 1 | |a Fortuna, Cosimo Gianluca |e verfasserin |4 aut | |
700 | 1 | |a Ronsisvalle, Simone |e verfasserin |4 aut | |
773 | 0 | 8 | |i Enthalten in |t Molecules (Basel, Switzerland) |d 2004 |g 28(2023), 9 vom: 05. Mai |w (DE-627)NLM172073448 |x 1420-3049 |7 nnns |
773 | 1 | 8 | |g volume:28 |g year:2023 |g number:9 |g day:05 |g month:05 |
856 | 4 | 0 | |u http://dx.doi.org/10.3390/molecules28093908 |3 Volltext |
912 | |a GBV_USEFLAG_A | ||
912 | |a GBV_NLM | ||
951 | |a AR | ||
952 | |d 28 |j 2023 |e 9 |b 05 |c 05 |