Dataset Information

Computer-Aided Analysis of Multiple SARS-CoV-2 Therapeutic Targets: Identification of Potent Molecules from African Medicinal Plants.

ABSTRACT: The COVID-19 pandemic, which started in Wuhan, China, has spread rapidly over the world with no known antiviral therapy or vaccine. Interestingly, traditional Chinese medicine helped in flattening the pandemic curve in China. In this study, molecules from African medicinal plants were analysed as potential candidates against multiple SARS-CoV-2 therapeutic targets. Sixty-five molecules from the ZINC database subset (AfroDb Natural Products) were virtually screened with some reported repurposed therapeutics against six SARS-CoV-2 and two human targets. Molecular docking, druglikeness, absorption, distribution, metabolism, excretion, and toxicity (ADMET) of the best hits were further simulated. Of the 65 compounds, only three, namely, 3-galloylcatechin, proanthocyanidin B1, and luteolin 7-galactoside found in almond (Terminalia catappa), grape (Vitis vinifera), and common verbena (Verbena officinalis), were able to bind to all eight targets better than the reported repurposed drugs. The findings suggest these molecules may play a role as therapeutic leads in tackling this pandemic due to their multitarget activity.

SUBMITTER: Iheagwam FN

PROVIDER: S-EPMC7492903 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature

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Computer-Aided Analysis of Multiple SARS-CoV-2 Therapeutic Targets: Identification of Potent Molecules from African Medicinal Plants.

Iheagwam Franklyn Nonso FN Rotimi Solomon Oladapo SO

Scientifica 20200912

The COVID-19 pandemic, which started in Wuhan, China, has spread rapidly over the world with no known antiviral therapy or vaccine. Interestingly, traditional Chinese medicine helped in flattening the pandemic curve in China. In this study, molecules from African medicinal plants were analysed as potential candidates against multiple SARS-CoV-2 therapeutic targets. Sixty-five molecules from the ZINC database subset (AfroDb Natural Products) were virtually screened with some reported repurposed t ...[more]

PMID: 32963884

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Project description:Background: Cancer is a major cause of mortality worldwide with increasing numbers by the years. In North Africa, the number of cancer patients is alarming. Also shocking is that a huge number of cancer patients only have access to traditional medicines due to several factors, e.g., economic difficulties. In fact, medicinal plants are widely used for the treatment of several pathologies, including cancer. Truthfully, herbalists and botanists in North African countries prescribe several plants for cancer treatment. Despite the popularity and the potential of medicinal plants for the treatment of cancer, scientific evidence on their anticancer effects are still scarce for most of the described plants. Objective: Bearing in mind the lack of comprehensive and systematic studies, the aim of this review is to give an overview of studies, namely ethnobotanical surveys and experimental evidence of anticancer effects regarding medicinal plants used in North Africa for cancer therapy. Method: The research was conducted on several popular search engines including PubMed, Science Direct, Scopus and Web of Science. The research focused primarily on English written papers published between the years 2000 and 2016. Results: This review on plants traditionally used by herbalists in North Africa highlights that Morocco and Algeria are the countries with most surveys on the use of medicinal plants in folk medicine. Among the plethora of plants used, Nigella sativa and Trigonella foenum-graecum are the most referred ones by herbalists for the treatment of cancer. Moreover, a plethora of scientific evidence qualifies them as candidates for further drug development. Furthermore, we report on the underlying cellular and molecular mechanisms. Conclusion: Overall, this review highlights the therapeutic potential of some medicinal plants as anticancer agents. The North African flora offers a rich source of medicinal plants for a wide array of diseases, including cancer. The elucidation of their modes of action represents an indispensable condition for the rational development of new drugs for cancer treatment. Furthermore, testing the anticancer activity in vivo and in clinical trials are warranted to explore the full therapeutic potential of North African plants for cancer therapy.

Dataset Information

Computer-Aided Analysis of Multiple SARS-CoV-2 Therapeutic Targets: Identification of Potent Molecules from African Medicinal Plants.

Publications

Computer-Aided Analysis of Multiple SARS-CoV-2 Therapeutic Targets: Identification of Potent Molecules from African Medicinal Plants.

Similar Datasets

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