Therapeutic development by repurposing drugs targeting SARS-CoV-2 spike protein interactions by simulation studies.

摘要: The human-to-human transmitted respiratory illness in COVID-19 affected by the pathogenic Severe Acute Respiratory Syndrome Corona Virus 2 (SARS-CoV-2), which appeared last of December 2019 Wuhan, China, and rapidly spread many countries. Thereon, based on urgent need for therapeutic molecules, we conducted silico docking simulation molecular interaction studies repurposing drugs, targeting SARS-CoV-2 spike protein. Further, best binding energy doxorubicin interacting with virus protein (PDB: 6VYB) was observed to be -6.38 kcal/mol it followed exemestane gatifloxacin. dynamics analysis doxorubicin, Reference Mean Square Deviation (RMSD), Root fluctuation (RMSF), Radius Gyration (Rg), formation hydrogen bonds plot interpretation suggested, a significant deviation Doxorubicin-Spike RBD complex during whole period. Rg has stated that stable 15000-35000ps MDS. results have suggested could inhibit prevent access host cell. Thus, in-vitro/in-vivo research these drugs advantageous evaluate molecules control disease.