In Silico Study on Spice-Derived Antiviral Phytochemicals Against SARS-CoV-2 TMPRSS2 Target
We predicted the structure of TMPRSS2 (transmembrane protease serine 2), a host protein that truncates spike protein of SARS-CoV-2. Then we docked 18 anti-viral compounds found in Indian spices against the catalytic domain of TMPRSS2. We then performed rigorous molecular simulation dynamics simulation to screen the best natural phytochemical which could act as a potential inhibitor of TMPRSS2 activation..
| Medienart: |
|
|---|
Preprint| Erscheinungsjahr: |
2021 |
|---|---|
| Erschienen: |
2021 |
| Enthalten in: |
chemRxiv.org - (2021) vom: 18. Nov. Zur Gesamtaufnahme - year:2021 |
|---|
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Yadav, Pradeep Kumar [VerfasserIn] |
|---|
| Links: |
Volltext [kostenfrei] |
|---|
| Themen: |
|---|
| doi: |
10.26434/chemrxiv.12753539 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
XCH018483062 |
|---|
| LEADER | 01000caa a22002652 4500 | ||
|---|---|---|---|
| 001 | XCH018483062 | ||
| 003 | DE-627 | ||
| 005 | 20230429142643.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 200805s2021 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.26434/chemrxiv.12753539 |2 doi | |
| 035 | |a (DE-627)XCH018483062 | ||
| 035 | |a (chemrXiv)10.26434/chemrxiv.12753539 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Yadav, Pradeep Kumar |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a In Silico Study on Spice-Derived Antiviral Phytochemicals Against SARS-CoV-2 TMPRSS2 Target |
| 264 | 1 | |c 2021 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 520 | |a We predicted the structure of TMPRSS2 (transmembrane protease serine 2), a host protein that truncates spike protein of SARS-CoV-2. Then we docked 18 anti-viral compounds found in Indian spices against the catalytic domain of TMPRSS2. We then performed rigorous molecular simulation dynamics simulation to screen the best natural phytochemical which could act as a potential inhibitor of TMPRSS2 activation. | ||
| 650 | 4 | |a Chemistry |7 (dpeaa)DE-84 | |
| 650 | 4 | |a 540 |7 (dpeaa)DE-84 | |
| 700 | 1 | |a Jaiswal, Amit |e verfasserin |4 aut | |
| 700 | 1 | |a Singh, Rajiv Kumar |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t chemRxiv.org |g (2021) vom: 18. Nov. |
| 773 | 1 | 8 | |g year:2021 |g day:18 |g month:11 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.26434/chemrxiv.12753539 |z kostenfrei |3 Volltext |
| 912 | |a GBV_XCH | ||
| 912 | |a SSG-OLC-PHA | ||
| 951 | |a AR | ||
| 952 | |j 2021 |b 18 |c 11 | ||