COMPUTATIONAL STUDIES TO ANALYZE EFFECT OF CURCUMIN INHIBITION ON CORONAVIRUS D614G MUTATED SPIKE PROTEIN
COVID-19 disease created worldwide chaos with millions of causalities worldwide. The infection initiates when the viral spike protein interacts with the human ACE2 receptor. Developing an effective therapeutic drug or vaccine for the disease is a challenging task since the virus can mutate itself. For instance, recently viral spike protein D614G mutation has been identified which makes it more contagious. In this study, we have investigated the efficacy of curcumin, a natural bioactive compound in inhibiting the binding of spike protein to ACE2 protein in native and D614G mutated viruses using molecular docking tool. We have used an I- TASSER server to computationally model virus spike protein. We have obtained a reliable C- score value. The PyMol molecular visualization tool was employed to generate spike protein D614G mutation. The docking studies were performed on a Swiss Dock server and the complex was visualized using JMOL software. The free energy change for curcumin-spike protein complex for native and mutated forms were found to be substantially unaltered. Taken together, our studies indicate that among natural medicinal compounds studied so far curcumin is an ideal candidate to inhibit spike-ACE2 interaction irrespective of the viral mutation.
SARS-CoV-2, Curcumin, Spike Protein, ACE2 Protein, D614G Mutation, Molecular Docking