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MOLECULAR DOCKING STUDY TO IDENTIFY POTENTIAL INHIBITOR OF COVID-19 MAIN PROTEASE ENZYME AN IN-SILICO APPROACH.pdf (1.22 MB)

MOLECULAR DOCKING STUDY TO IDENTIFY POTENTIAL INHIBITOR OF COVID-19 MAIN PROTEASE ENZYME: AN IN-SILICO APPROACH

preprint
submitted on 22.04.2020 and posted on 23.04.2020 by Anurag Agrawal, Nem Kumar Jain, Neeraj Kumar, Giriraj T Kulkarni
This study belongs to identification of suitable COVID-19 inhibitors

Coronavirus became pandemic very soon and is a potential threat to human lives across the globe. No approved drug is currently available therefore an urgent need has been developed for any antiviral therapy for COVID-19. For the molecular docking study, ten herbal molecules have been included in the current study. The three-dimensional chemical structures of molecules were prepared through ChemSketch 2015 freeware. Molecular docking study was performed using AutoDock 4.2 simulator and Discovery studio 4.5 was employed to predict the active site of target enzyme. Result indicated that all-natural molecules found in the active site of enzyme after molecular docking. Oxyacanthine and Hypericin (-10.990 and -9.05 and kcal/mol respectively) have shown good binding efficacy among others but Oxyacanthine was the only natural product which made some of necessary interactions with residues in the enzyme require for target inhibition. Therefore Oxyacanthine may be considered to be potential inhibitor of main protease enzyme of virus but need to be explored for further drug development process.

Funding

None

History

Email Address of Submitting Author

anuragagrawal86@hotmail.com

Institution

School of Pharmacy, ITM University, Gwalior (M.P.) INDIA

Country

India

ORCID For Submitting Author

0000-0001-8496-9481

Declaration of Conflict of Interest

No conflict of interest

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