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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

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.


Email Address of Submitting Author


Dirección de Investigación, Instituto Nacional de Geriatría



ORCID For Submitting Author


Declaration of Conflict of Interest

Authors Declare Non Conflict of Interest

Version Notes

First Version