Molecular docking and dynamics studies of curcumin with COVID-19 proteins

Coronavirus disease 2019 (COVID-19) is caused by a Severe Acute Respiratory Syndrome-Coronavirus 2 (SARS-CoV-2), which positive-strand RNA virus. The SARS-CoV-2 genome and its association to SAR-CoV-1 vary from ca. 66 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 find distinctive antiviral mechanisms these drugs. Curcumin, natural bioactive molecule shown have therapeutic potential various diseases, effect COVID-19 also currently being explored. In this study, we show binding curcumin targeted variety proteins, spike glycoproteins (PDB ID: 6VYB), nucleocapsid phosphoprotein 6VYO), protein-ACE2 6M17) along with nsp10 6W4H) dependent polymerase 6M71) structures. Furthermore, representative docking complexes were validated using molecular dynamics simulations mechanistic studies at 100 ns was carried proteins resulted in stable efficient energies correlated that docked complexes. Both simulation indicate as against COVID-19.