Potential Docking Affinity of Three Approved Drugs Against SARS-CoV-2 for COVID-19 Treatment
Venkata Rachakulla, Hemanjali Rachakulla
Abstract
Potential Docking Affinity of three Approved Drugs against SARS-CoV-2 for COVID-19 treatment. Venkata
Sambasiva Rao Rachakulla1
, Hemanjali Devi Rachakulla2 1Department of Math, Greene County High School,
Greensboro, GA, 30642 USA. 2Department of Science, Jonesboro High School, Jonesboro, GA, 30236, USA.
1
Author for correspondence email: rachakullav@gmail.com 2
Author email: hemanjali27@gmail.com Abstract
Objectives: 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. Methods: In this study, we have measured
the virtual interaction of crystal data structures of protein downloaded from protein data bank (PDB ID 7BRP)
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 also discussed the advantages of inhalation methods of drug fluticasone. 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.
CORDITE (CORona Drug InTEractions database) collects and aggregates data from PubMed, MedRxiv, BioRxiv, ChemRxiv and PMC for SARS-CoV-2. Its main focus is set on drug interactions either addressing viral proteins or human proteins that could be used to treat COVID.
It collects and provides up-to-date information on computational predictions, in vitro, as well as in vivo study data.
The information provided is for research only and we cannot guarantee the correctness of the data.
