Computational investigation of natural compounds as potential main protease (M<sup>pro</sup>) inhibitors for SARS-CoV-2 virus
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F22%3A00564990" target="_blank" >RIV/61388955:_____/22:00564990 - isvavai.cz</a>
Výsledek na webu
<a href="https://hdl.handle.net/11104/0336561" target="_blank" >https://hdl.handle.net/11104/0336561</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.compbiomed.2022.106318" target="_blank" >10.1016/j.compbiomed.2022.106318</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Computational investigation of natural compounds as potential main protease (M<sup>pro</sup>) inhibitors for SARS-CoV-2 virus
Popis výsledku v původním jazyce
The coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is significantly impacting human lives, overburdening the healthcare system and weakening global economies. Plant-derived natural compounds are being largely tested for their efficacy against COVID-19 targets to combat SARS-CoV-2 infection. The SARS-CoV-2 Main protease (Mpro) is considered an appealing target because of its role in replication in host cells. We curated a set of 7809 natural compounds by combining the collections of five databases viz Dr Duke's Phytochemical and Ethnobotanical database, IMPPAT, PhytoHub, AromaDb and Zinc. We applied a rigorous computational approach to identify lead molecules from our curated compound set using docking, dynamic simulations, the free energy of binding and DFT calculations. Theaflavin and ginkgetin have emerged as better molecules with a similar inhibition profile in both SARS-CoV-2 and Omicron variants.
Název v anglickém jazyce
Computational investigation of natural compounds as potential main protease (M<sup>pro</sup>) inhibitors for SARS-CoV-2 virus
Popis výsledku anglicky
The coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is significantly impacting human lives, overburdening the healthcare system and weakening global economies. Plant-derived natural compounds are being largely tested for their efficacy against COVID-19 targets to combat SARS-CoV-2 infection. The SARS-CoV-2 Main protease (Mpro) is considered an appealing target because of its role in replication in host cells. We curated a set of 7809 natural compounds by combining the collections of five databases viz Dr Duke's Phytochemical and Ethnobotanical database, IMPPAT, PhytoHub, AromaDb and Zinc. We applied a rigorous computational approach to identify lead molecules from our curated compound set using docking, dynamic simulations, the free energy of binding and DFT calculations. Theaflavin and ginkgetin have emerged as better molecules with a similar inhibition profile in both SARS-CoV-2 and Omicron variants.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
—
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2022
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Computers in Biology Medicine
ISSN
0010-4825
e-ISSN
1879-0534
Svazek periodika
151
Číslo periodika v rámci svazku
DEC 2022
Stát vydavatele periodika
GB - Spojené království Velké Británie a Severního Irska
Počet stran výsledku
11
Strana od-do
106318
Kód UT WoS článku
000900239300004
EID výsledku v databázi Scopus
2-s2.0-85142318385