Abstract
The COVID-19 pandemic has already taken the lives of more than 2 million people worldwide, causing several political and socio-economic disturbances in our daily life. At the time of publication, there are non-effective pharmacological treatments, and vaccine distribution represents an important challenge for all countries. In this sense, research for novel molecules becomes essential to develop treatments against the SARS-CoV-2 virus. In this context, Mexican natural products have proven to be quite useful for drug development; therefore, in the present study, we perform an in silico screening of 100 compounds isolated from the most commonly used Mexican plants, against the SARS-CoV-2 virus. As results, we identify ten compounds that meet leadlikeness criteria (emodin anthrone, kaempferol, quercetin, aesculin, cichoriin, luteolin, matricin, riolozatrione, monocaffeoyl tartaric acid, aucubin). According to the docking analysis, only three compounds target the key proteins of SARS-CoV-2 (quercetin, riolozatrione and cichoriin), but only one appears to be safe (cichoriin). ADME (absorption, distribution, metabolism and excretion) properties and the physiologically based pharmacokinetic (PBPK) model show that cichoriin reaches higher lung levels (100 mg/Kg, IV); therefore, it may be considered in developing therapeutic tools.
Highlights
COVID-19 caused by the novel etiological agent SARS-CoV-2 has been diagnosed in more than 100 million people worldwide, causing the death of more than 2 million, and leading to a socio-economic crisis worldwide
Our results indicate that from the 100 compounds, only ten compounds meet the leadlikeness and Lipinski’s rules to continue the subsequent analyses against SARS-CoV-2 targets
In the antiviral activity, methanolic extracts from both Taraxacum officinale and Urtica dioica demonstrated to inhibit the replication of dengue virus serotype 2 in vitro [31], authors hypothesized that this effect might be mediated in part by quercetin or luteolin compounds since both compounds have been tested against viruses such as dengue virus, chikungunya virus [32], and coxsackievirus A16 [33], respectively
Summary
COVID-19 caused by the novel etiological agent SARS-CoV-2 has been diagnosed in more than 100 million people worldwide, causing the death of more than 2 million (until January 2021), and leading to a socio-economic crisis worldwide. In this context, besides the current vaccine development (AZD1222, developed by University of Oxford and AstraZeneca (Cambridge, U.K.); BNT162, developed by Pfizer (New York, NY, USA)/BioNTech (Mainz, Germany), and mRNA-1273, developed by Moderna Inc. There are the already mentioned biotechnological products, and on the other hand, repurposing existing drugs may be the most reliable tool to counteract against COVID-19 since these are already approved drugs or highly studied compounds that may be useful In this sense, such a strategy becomes crucial since repurposing drugs is more straightforward and saves time and money unlike
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