<p>Potential Docking Affinity of three Approved Drugs against </p>
<p>SARS-CoV-2 for COVID-19 treatment.</p>
<p> </p>
<p>Venkata Sambasiva Rao
Rachakulla<sup>1</sup>, Hemanjali Devi Rachakulla<sup>2</sup><sup></sup></p>
<p><sup>1</sup>Department of Math,
Greene County High School, Greensboro, GA, 30642 USA.</p>
<p><sup>2</sup>Department of Science,
Jonesboro High School, Jonesboro, GA, 30236, USA.</p>
<p><sup>1</sup>Author for correspondence email: <a href="mailto:[email protected]">[email protected]</a></p>
<p><sup>2</sup>Author email: <a href="mailto:[email protected]">[email protected]</a></p>
<p><b>Abstract</b><b></b></p>
<p><b>Objectives</b>: The availability of a safe and effective drug
for COVID-19 is well-recognized as an additional tool to contribute to the
control of the pandemic. At the same time, the challenges and efforts needed to
rapidly develop, evaluate, and produce this at scale are enormous. It is vital
that we evaluate as many vaccines as possible as we cannot predict how many
will turn out to be viable.</p>
<p><b>Methods</b>: In this study, we have measured the virtual interaction of
crystal data structures of protein downloaded from protein data bank <a>(PDB ID 7BRP)</a> 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.</p>
<p><b>Results</b>: 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). </p>
<p><b>Discussion:</b> 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 also discussed the advantages of
inhalation methods of drug fluticasone. </p>
<p>Conclusion: From this
study, it can be suggested that these drugs are promising candidates for
antiviral treatment with high potential to fight against SARS-CoV-2 strain
keeping in view various ways of administration of drugs currently practicing.</p>