A Molecular Docking Study against COVID-19 Protease with a Pomegranate Phyto-Constituents 'Urolithin' and Other Repurposing Drugs: From a Supplement to Ailment
Journal of Pharmaceutical Research International · pp. 51–62 · Published 16 Jul 2020
10.9734/jpri/2020/v32i1130545Abstract
Aim: We conducted an in silico study on Urolithin and different antimicrobial agents targeting virus protease and peptidase. Methodology: The docking study was completed by using docking tools. Drug compounds and COVID-19 receptor molecules were prepared, docking was performed and interaction was visualized through Discovery Studio visualizer. Results: Urolithin A has interacted against peptidase (PDB ID:2GTB) with binding energy -6.93 kcal/mol and against protease (PDB ID:6LU7) with the binding energy -5.46 kcal/mol, while Urolithin B has interacted to peptidase (PDB ID:2GTB) with binding energy -6.74 kcal/mol and with protease it interacted with a binding energy -4.67 kcal/mol. The antimicrobial agent Ofloxacin was found to interact against protease (PDB ID:6LU7) with a binding energy -6.84 kcal/mol and against protease (PDB:6LU7) with a binding energy -8.00 kcal/mol. Conclusion: The most common interacting amino acids of target enzymes of the virus with studied drugs were His41, His164, Met165, Glu166, Gln189. From the docking studies, it is observed that Ofloxacin and Urolithin have the potential to inhibit the virus protease as well as peptidase significantly and these could prevent the entry of the virus to the inside of the host cell. Thus, further antiviral research on these antimicrobial agents and Urolithin could be helpful to control the COVID-19 disease.
References (13)
- 1 The Protein Data Bank [DOI]
- 2 AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility [DOI]
- 3 A pneumonia outbreak associated with a new coronavirus of probable bat origin [DOI]
- 4 Genomic characterisation and epidemiology of 2019 novel coronavirus: implications for virus origins and receptor binding [DOI]
- 5 Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function [DOI]
- 6 A novel coronavirus outbreak of global health concern [DOI]
- 7 Receptor Recognition by the Novel Coronavirus from Wuhan: an Analysis Based on Decade-Long Structural Studies of SARS Coronavirus [DOI]
- 8 Structure of SARS Coronavirus Spike Receptor-Binding Domain Complexed with Receptor [DOI]
- 9 Drug targets for corona virus: A systematic review [DOI]
- 10 Fluoroquinolones: mechanism of action, classification, and development of resistance [DOI]
- 11 Effect of pomegranate (Punica granatum) juice intake on hepatic oxidative stress [DOI]
- 12 The pharmacological use of ellagic acid-rich pomegranate fruit [DOI]
- 13 Molecular Docking Study of COVID-19 Main Protease with Clinically Approved Drugs [DOI]
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