Camphor, Artemisinin and Sumac Phytochemicals as inhibitors against COVID-19: Computational approach

被引:44
作者
Belhassan, Assia [1 ]
Zaki, Hanane [2 ]
Chtita, Samir [3 ]
Alaqarbeh, Marwa [4 ]
Alsakhen, Nada [5 ]
Benlyas, Mohamed [6 ]
Lakhlifi, Tahar [1 ]
Bouachrine, Mohammed [1 ,2 ]
机构
[1] Moulay Ismail Univ Meknes, Fac Sci, Mol Chem & Nat Subst Lab, Meknes, Morocco
[2] Sultan Moulay Sliman Univ, EST Khenifra, Benimellal, Morocco
[3] Hassan II Univ Casablanca, Fac Sci Ben MSik, Lab Phys Chem Mat, BP7955, Casablanca, Morocco
[4] Natl Agr Res Ctr, Al Baqa 19381, Jordan
[5] Hashemite Univ, Fac Sci, Dept Chem, Zarqa, Jordan
[6] Moulay Ismail Univ Meknes, Fac Sci, Dept Biol, Meknes, Morocco
关键词
Coronavirus; SARS-CoV-2; COVID-19; Hinokiflavone; Myricetin; Sumac; Molecular docking;
D O I
10.1016/j.compbiomed.2021.104758
中图分类号
Q [生物科学];
学科分类号
07 ; 0710 ; 09 ;
摘要
Covid-19 is an emerging infectious disease caused by coronavirus SARS-CoV-2. Due to the rapid rise in deaths resulted from this infection all around the world, the identification of drugs against this new coronavirus is an important requirement. Among the drugs that can fight this type of infection; natural products are substances that serve as sources of beneficial chemical molecules for the development of effective therapies. In this study, Camphor, Artemisinin and 14 Sumac phytochemicals were docked in the active site of SARS-CoV-2 main protease (PDB code: 6LU7). We have also performed molecular dynamic simulation at 100 ns with MM-GBSA/PBSA analysis for the structures with the best affinity in the binding site of the studied enzyme (Hinokiflavone and Myricetin) after docking calculations to consider parameters like RMSD, covariance, PCA, radius of gyration, potential energy, temperature and pressure. The result indicates that Hinokiflavone and Myricetin are the structures with best affinity and stability in the binding site of the studied enzyme and they respect the conditions mentioned in Lipinski's rule and have acceptable ADMET proprieties; so, these compounds have important pharmacokinetic properties and bioavailability, and they could have more potent antiviral treatment of COVID19 than the other studied compounds.
引用
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页数:17
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