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COVID_Manuscript_10_12_2020_ChemRxiv.pdf (994.73 kB)

In Silico Screening of Natural Products Isolated from Mexican Herbal Medicines Against COVID-19

preprint
submitted on 11.12.2020, 22:53 and posted on 15.12.2020, 05:27 by Juan Carlos Gomez Verjan, Nadia Alejandra Rivero-Segyra

We performed a chemoinformatic screening with 100 compounds isolated from Mexican natural products to seek active molecules with the potential to be implemented in the pharmacological treatment of such disease (either as a drug itself or as an inspiring molecule to developed active compounds against SARS-CoV-2). We found ten compounds with leadlikeness and Lipinski's potential. However, after the docking and toxicoinformatic analysis, only Cichoriin was safe and docked with high affinity to the main targets of SARS-CoV-2. Additionally we performed a PBPK simulation which showed that this compound might reach acceptable levels in plasma and highest concentration in the lung when administered IV at 100 mg/Kg. Our work suggests that Cichoriin may be a potential candidate in treating severe COVID-19.

History

Email Address of Submitting Author

jverjan@inger.gob.mx

Institution

Dirección de Investigación, Instituto Nacional de Geriatría

Country

México

ORCID For Submitting Author

0000-0001-7186-8067

Declaration of Conflict of Interest

Authors Declare Non Conflict of Interest

Version Notes

First Version

Exports