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

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. 1Author for correspondence email: <a href="mailto:rachakullavgmail.com">rachakullav@gmail.com</a> 2Author email: <a href="mailto:hemanjali27@gmail.com">hemanjali27@gmail.com</a> 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 <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. 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..

Medienart:	Preprint

Erscheinungsjahr:	2021
Erschienen:	2021

Enthalten in:	chemRxiv.org - (2021) vom: 17. Nov. Zur Gesamtaufnahme - year:2021

Sprache:	Englisch

Beteiligte Personen:	Rachakulla, Venkata [VerfasserIn] Rachakulla, Hemanjali [VerfasserIn]

Links:	Volltext [kostenfrei]

Themen:	540 Chemistry

doi:	10.26434/chemrxiv.12548063

funding:
Förderinstitution / Projekttitel:

PPN (Katalog-ID):	XCH018215289