Molecular docking and dynamics studies of curcumin with COVID-19 proteins.
Netw Model Anal Health Inform Bioinform
; 10(1): 44, 2021.
Article
in English
| MEDLINE | ID: covidwho-1265590
ABSTRACT
Coronavirus disease 2019 (COVID-19) is caused by a Severe Acute Respiratory Syndrome-Coronavirus 2 (SARS-CoV-2), which is a positive-strand RNA virus. The SARS-CoV-2 genome and its association to SAR-CoV-1 vary from ca. 66 to 96% depending on the type of betacoronavirideae family members. With several drugs, viz. chloroquine, hydroxychloroquine, ivermectin, artemisinin, remdesivir, azithromycin considered for clinical trials, there has been an inherent need to find distinctive antiviral mechanisms of these drugs. Curcumin, a natural bioactive molecule has been shown to have therapeutic potential for various diseases, and its effect on COVID-19 is also currently being explored. In this study, we show the binding potential of curcumin targeted to a variety of SARS-CoV-2 proteins, viz. spike glycoproteins (PDB ID 6VYB), nucleocapsid phosphoprotein (PDB ID 6VYO), spike protein-ACE2 (PDB ID 6M17) along with nsp10 (PDB ID 6W4H) and RNA dependent RNA polymerase (PDB ID 6M71) structures. Furthermore, representative docking complexes were validated using molecular dynamics simulations and mechanistic studies at 100 ns was carried on nucleocapsid and nsp10 proteins with curcumin complexes which resulted in stable and efficient binding energies and correlated with that of docked binding energies of the complexes. Both the docking and simulation studies indicate that curcumin has the potential as an antiviral against COVID-19.
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Type of study:
Prognostic study
Language:
English
Journal:
Netw Model Anal Health Inform Bioinform
Year:
2021
Document Type:
Article
Similar
MEDLINE
...
LILACS
LIS