Antiviral Effect of Curcuminoids and Curcumin Derivatives Against Coronavirus (Sars-Cov-2) Predicted Using Molecular Docking Approach
Sherif, Y., Sayed, A., Lotfy, M. (2021). Antiviral Effect of Curcuminoids and Curcumin Derivatives Against Coronavirus (Sars-Cov-2) Predicted Using Molecular Docking Approach. EKB Journal Management System, 13(2), 47-62. doi: 10.21608/eajbsc.2021.190296
Yousery E. Sherif; Alaa H. Sayed; Mahmoud Lotfy. "Antiviral Effect of Curcuminoids and Curcumin Derivatives Against Coronavirus (Sars-Cov-2) Predicted Using Molecular Docking Approach". EKB Journal Management System, 13, 2, 2021, 47-62. doi: 10.21608/eajbsc.2021.190296
Sherif, Y., Sayed, A., Lotfy, M. (2021). 'Antiviral Effect of Curcuminoids and Curcumin Derivatives Against Coronavirus (Sars-Cov-2) Predicted Using Molecular Docking Approach', EKB Journal Management System, 13(2), pp. 47-62. doi: 10.21608/eajbsc.2021.190296
Sherif, Y., Sayed, A., Lotfy, M. Antiviral Effect of Curcuminoids and Curcumin Derivatives Against Coronavirus (Sars-Cov-2) Predicted Using Molecular Docking Approach. EKB Journal Management System, 2021; 13(2): 47-62. doi: 10.21608/eajbsc.2021.190296

Antiviral Effect of Curcuminoids and Curcumin Derivatives Against Coronavirus (Sars-Cov-2) Predicted Using Molecular Docking Approach

Egyptian Academic Journal of Biological Sciences. C, Physiology and Molecular Biology
Article 4, Volume 13, Issue 2, December 2021, Page 47-62  XML PDF (1.35 MB)
Document Type: Original Article
DOI: 10.21608/eajbsc.2021.190296
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Authors
Yousery E. Sherif1; Alaa H. Sayed2; Mahmoud Lotfy3
1Clinical Pharmacology Department, Faculty of Medicine, Mansoura University, Mansoura, Egypt.
2Hormones Department, Medical Research Division, National Research Centre, Dokki, Giza, Egypt.
3Molecular Biology Department, Genetic engineering and Biotechnology Research Institute, Sadat City University, Sadat City, Minufiya, Egypt
Abstract
SARS-CoV-2 is a newly emerging pandemic circulating worldwide causing millions of infections and many thousands of deaths. There are currently no specific therapies for treating coronavirus infections. Structure and screening results of important targets such as 3-chymotrypsin-like protease (3CLpro) were thoroughly discussed. It is well known that curcumin and turmeric extracts showed prominent anti-inflammatory, antiviral, antibacterial and anti-fungal activities, moreover they showed a positive effect on cytokine storm in many earlier studies. In the present study, with the aid of the molecular docking approach, we identify new possible inhibitors of SARS-CoV-2 using curcuminoids and curcumin derivatives. The identification of the Mpro protease structure in COVID-19 provides a valuable chance to develop potential drug candidates for treatment. Considering the main protease in CoVs (3CLpro) (PDB ID 6LU7) and docking of our molecules in addition to some drugs for comparison purposes were carried out using the Molegro virtual docker.  Curcuminoids and curcumin derivatives docked into 6LU7 active site revealed lower energy scores indicating more favored protein-ligand complexes.  Curcuminoids and five curcumin derivatives showed to have the best potential to act as COVID-19 possible treatment. Further, in vitro and in vivo studies are necessary to examine their medicinal use for the identified molecules against coronavirus infection. 
Keywords
SARS-CoV-2; Antiviral; Curcuminoids and Curcumin Derivatives
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