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

Sherif, Yousery E.; Sayed, Alaa H.; Lotfy, Mahmoud

doi:10.21608/eajbsc.2021.190296

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

Document Type : Original Article

Authors

¹ Clinical Pharmacology Department, Faculty of Medicine, Mansoura University, Mansoura, Egypt.

² Hormones Department, Medical Research Division, National Research Centre, Dokki, Giza, Egypt.

³ Molecular Biology Department, Genetic engineering and Biotechnology Research Institute, Sadat City University, Sadat City, Minufiya, Egypt

10.21608/eajbsc.2021.190296

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 (3CL^pro) 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 M^pro protease structure in COVID-19 provides a valuable chance to develop potential drug candidates for treatment. Considering the main protease in CoVs (3CL^pro) (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.

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