| Autor: |
Allam, Ahmed E., Abouelela, Mohamed E., Assaf, Hamdy K., Sayed, Ahmed M., Nafady, Alaa M., El-Shanawany, Mohamed A., Takano, Fumihide, Ohta, Tomihisa |
| Předmět: |
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| Zdroj: |
Natural Product Research; Nov2022, Vol. 36 Issue 22, p5724-5731, 8p |
| Abstrakt: |
In the present study, a new secoiridoid glycoside lisianthoside II 1, along with seven known compounds 2–8, were isolated from Centaurium spicatum L. In-silico molecular docking and molecular dynamic simulation against SARS-CoV-2 Main protease (Mpro) and RNA-dependent RNA polymerase (RdRp) were conducted. The affinity docking scores revealed that 8 is the best bound ligand to Mpro active site with binding energy of −14.9877 kcal/mol (RSMD = 1.16 Å), while 6 was the highest against RdRp (−16.9572 kcal/mol, RMSD = 1.01 Å). Moreover, the molecular dynamic simulation revealed that 8 with a (ΔG) of −7.9 kcal/mol (RMSD value of 2.6 Å) and 6 (RMSD value of 1.6 Å) and binding free energy (ΔG) of −7.1 kcal/mol achieved the highest stability over 50 ns of MDS inside the Mpro and RdRp enzyme's active site, respectively. Hence, the isolated compounds could be a good lead for development of new leads targeting COVID-19. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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