In silico study of natural compounds from sesame against COVID-19 by targeting Mpro, PLpro and RdRp

The review provides an overview of discovery of new drug leads from natural extracts usingDrosophilaas a screening platform to evaluate the therapeutic potential of phytochemicals against Parkinson's disease.

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Finding New Molecular Targets of Familiar Natural Products Using In Silico Target Prediction

International Journal of Molecular Sciences ◽

10.3390/ijms21197102 ◽

2020 ◽

Vol 21 (19) ◽

pp. 7102

Author(s):

Fabian Mayr ◽

Gabriele Möller ◽

Ulrike Garscha ◽

Jana Fischer ◽

Patricia Rodríguez Castaño ◽

...

Keyword(s):

Natural Products ◽

In Silico ◽

Large Scale ◽

Target Prediction ◽

Innovative Drug ◽

Protein Targets ◽

Modern Computer ◽

Cyclooxygenase 1 ◽

Pharmacological Targets ◽

Drug Leads

Natural products comprise a rich reservoir for innovative drug leads and are a constant source of bioactive compounds. To find pharmacological targets for new or already known natural products using modern computer-aided methods is a current endeavor in drug discovery. Nature’s treasures, however, could be used more effectively. Yet, reliable pipelines for the large-scale target prediction of natural products are still rare. We developed an in silico workflow consisting of four independent, stand-alone target prediction tools and evaluated its performance on dihydrochalcones (DHCs)—a well-known class of natural products. Thereby, we revealed four previously unreported protein targets for DHCs, namely 5-lipoxygenase, cyclooxygenase-1, 17β-hydroxysteroid dehydrogenase 3, and aldo-keto reductase 1C3. Moreover, we provide a thorough strategy on how to perform computational target predictions and guidance on using the respective tools.

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Baikalomycins A-C, New Aquayamycin-Type Angucyclines Isolated from Lake Baikal Derived Streptomyces sp. IB201691-2A

Microorganisms ◽

10.3390/microorganisms8050680 ◽

2020 ◽

Vol 8 (5) ◽

pp. 680

Author(s):

Irina Voitsekhovskaia ◽

Constanze Paulus ◽

Charlotte Dahlem ◽

Yuriy Rebets ◽

Suvd Nadmid ◽

...

Keyword(s):

Natural Products ◽

Lake Baikal ◽

Structure Elucidation ◽

Genome Mining ◽

Ecological Niches ◽

Hydroxyl Groups ◽

Streptomyces Sp ◽

Drug Leads ◽

Promising Source ◽

Antiproliferative Activities

Natural products produced by bacteria found in unusual and poorly studied ecosystems, such as Lake Baikal, represent a promising source of new valuable drug leads. Here we report the isolation of a new Streptomyces sp. strain IB201691-2A from the Lake Baikal endemic mollusk Benedictia baicalensis. In the course of an activity guided screening three new angucyclines, named baikalomycins A–C, were isolated and characterized, highlighting the potential of poorly investigated ecological niches. Besides that, the strain was found to accumulate large quantities of rabelomycin and 5-hydroxy-rabelomycin, known shunt products in angucyclines biosynthesis. Baikalomycins A–C demonstrated varying degrees of anticancer activity. Rabelomycin and 5-hydroxy-rabelomycin further demonstrated antiproliferative activities. The structure elucidation showed that baikalomycin A is a modified aquayamycin with β-d-amicetose and two additional hydroxyl groups at unusual positions (6a and 12a) of aglycone. Baikalomycins B and C have alternating second sugars attached, α-l-amicetose and α-l-aculose, respectively. The gene cluster for baikalomycins biosynthesis was identified by genome mining, cloned using a transformation-associated recombination technique and successfully expressed in S. albus J1074. It contains a typical set of genes responsible for an angucycline core assembly, all necessary genes for the deoxy sugars biosynthesis, and three genes coding for the glycosyltransferase enzymes. Heterologous expression and deletion experiments allowed to assign the function of glycosyltransferases involved in the decoration of baikalomycins aglycone.

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The Significance of Natural Product Derivatives and Traditional Medicine for COVID-19

Processes ◽

10.3390/pr8080937 ◽

2020 ◽

Vol 8 (8) ◽

pp. 937 ◽

Cited By ~ 2

Author(s):

Dongdong Wang ◽

Jiansheng Huang ◽

Andy Wai Kan Yeung ◽

Nikolay T. Tzvetkov ◽

Jarosław O. Horbańczuk ◽

...

Keyword(s):

Natural Products ◽

Traditional Medicine ◽

Effective Treatment ◽

Drug Repurposing ◽

Nucleoside Analogs ◽

Cancer Drug ◽

Double Blind ◽

Promising Source

Coronavirus disease 2019 (COVID-19) is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). To date, there have been more than 10 million reported cases, more than 517,000 deaths in 215 countries, areas or territories. There is no effective antiviral medicine to prevent or treat COVID-19. Natural products and traditional medicine products with known safety profiles are a promising source for the discovery of new drug leads. There is increasing number of publications reporting the effect of natural products and traditional medicine products on COVID-19. In our review, we provide an overview of natural products and their derivatives or mimics, as well as traditional medicine products, which were reported to exhibit potential to inhibit SARS-CoV-2 infection in vitro, and to manage COVID-19 in vivo, or in clinical reports or trials. These natural products and traditional medicine products are categorized in several classes: (1) anti-malaria drugs including chloroquine and hydroxychloroquine, (2) antivirals including nucleoside analogs (remdesivir, favipiravir, β-D-N4-hydroxycytidine, ribavirin and among others), lopinavir/ritonavir and arbidol, (3) antibiotics including azithromycin, ivermectin and teicoplanin, (4) anti-protozoal drug, emetine, anti-cancer drug, homoharringtonine, and others, as well as (5) traditional medicine (Lian Hua Qing Wen Capsule, Shuang Huang Lian Oral Liquid, Qingfei Paidu Decoction and Scutellariae Radix). Randomized, double-blind and placebo-controlled large clinical trials are needed to provide solid evidence for the potential effective treatment. Currently, drug repurposing is a promising strategy to quickly find an effective treatment for COVID-19. In addition, carefully combined cocktails need to be examined for preventing a COVID-19 pandemic and the resulting global health concerns.

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