Вирусология: текущие исследования

Potential Docking Affinity of Three Approved Drugs Against SARS-CoV-2 for COVID-19 Treatment

Abstract

Venkata Sambasiva Rao Rachakulla and Hemanjali Devi Rachakulla

Objectives: As the COVID-19 is rapidly spreading entire world and even though vaccines are distributing on emergency basis. There are enormous delays in supply chain due to huge gap between demand and production and also time factor for different phases of vaccination in the entire world. There is urgent need of alternate effective drug candidates from among the drugs already approved by FDA.

Methods: We have studied the virtual interaction of crystal data structures of protein downloaded from protein data bank (PDB ID 7BRP) docked with corticosteroid drug candidates approved by FDA for other medical purposes which have less side effects. The results are analyzed in contrast some drugs candidates currently using for the treatment of COVID-19.

Results: The binding energies in kilocalories/mole obtained from the docking of 7BRP protease with ligands under investigation Betamethasone Phosphate (-6.9), Fluticasone (-6.1) and Dexamethasone (-5.9) and also with currently using drug candidates Remdesivir (-6.5), Lopinavir (-6.0), Baceprivir (-5.7), Rabavirin (-6), Ritinovir (-5.3), Hydroxyquinoline (-5.0), Chloroquine (-4.7), Oseltamivir (-4.6), Favipiravir (-3.9).

Discussion: The docking results suggest a higher binding affinity of the drug molecules under investigation against SARS-CoV-2 in contrast with other drug candidates currently being used for the treatment of COVID-19. We have analyzed bond interactions of protein-ligand from images in 10 modes of investigated drugs in contrast with Remdesivir and discussed the advantages of inhalation methods of drug fluticasone.

Conclusion: From this study, it can be suggested that these carticosteroid drugs are promising candidates for antiviral treatment with high potential to fight against SARS-CoV-2 strain which needs further clinical studies. Especially, fluticasone an inhaler drug promising candidate which targets the infected lungs by COVID-1