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Computational Screening of Phytochemicals from Medicinal plants as COVID-19 Inhibitors

preprint
submitted on 18.05.2020 and posted on 19.05.2020 by Alisha Khandelwal, Tripti Sharma

In this research a dataset of plant based bioactive compound was developed. A total of 101 phytochemicals were selected, virtually designed and its binding affinity with ACE enzyme was studied by molecular docking. Human ACE related carboxypeptidase and complex (PDB ID: 1R42) and (PDB ID: 6CS2) were selected for molecular docking studies as corona virus binds to ACE2 to enter into the host cell. Docking score results revealed that almost all selected phytochemicals binds to the pocket of the human ACE protein with high binding affinity and the scores were compared with chloroquine and hydroxychloroquine. The drug likeliness and ADMET analysis of all the screened compounds were performed. Two potential compound 6-α-acetoxygedunin and echitamine exhibited optimum binding with both the receptor.These phytochemicals can serve as lead molecule for further optimization and drug development against COVID-19. Therefore, it is predicted that the insights in the present study could be regarded valuable towards development of natural inhibitor of this virus.

Funding

nil

History

Email Address of Submitting Author

triptisharma@soa.ac.in

Institution

Siksha O Anusandhan University

Country

India

ORCID For Submitting Author

0000-0002-0125-8260

Declaration of Conflict of Interest

Authors declare no conflict of interest.

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