Anticoagulant activity screening of an in-house database of natural compounds for discovering novel selective factor Xa inhibitors; a combined in silico and in vitro approach

Ibrahim, Reham S.; Mahrous, Rahma Sr.; Fathy, Hassan; Omar, Abdallah A.; El-Khair, Rasha M. Abu

doi:10.1007/s00044-020-02516-5

Cited by 10 publications

(10 citation statements)

References 62 publications

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“…Pulmonary emboli, deep vein thrombosis, cardiovascular diseases are the major causes of death and disability that may arise from blood clotting [83]. Anticoagulant therapy such as vitamin K antagonists (warfarin), unfractionated heparin, and low molecular weight heparins are used as a treatment strategy but these can increase the bleeding risk [84]. Factor Xa (FXa); a trypsin-like serine protease enzyme helps in fibrin and clot formation and thus acts as a component of the coagulation cascade [84].…”

Section: Anticoagulant Activitymentioning

confidence: 99%

“…Anticoagulant therapy such as vitamin K antagonists (warfarin), unfractionated heparin, and low molecular weight heparins are used as a treatment strategy but these can increase the bleeding risk [84]. Factor Xa (FXa); a trypsin-like serine protease enzyme helps in fibrin and clot formation and thus acts as a component of the coagulation cascade [84]. Recently, FXa inhibitors have been used as new oral anticoagulants (NOAC) [85].…”

Section: Anticoagulant Activitymentioning

confidence: 99%

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Phytochemistry, pharmacological activity, and potential health benefits of Glycyrrhiza glabra

Hasan

Ara

Mondal

et al. 2021

Heliyon

121

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Nature has always been an excellent source for many therapeutic compounds providing us with many medicinal plants and microorganisms producing beneficial chemicals. Therefore, the demand for medicinal plants, cosmetics, and health products is always on the rise. One such plant from the Leguminosae family is licorice and the scientific name is Glycyrrhiza glabra Linn. It is an herb-type plant with medicinal value. In the following article, we shall elaborately look at the plants' phytochemical constituents and the pharmacological impact of those substances. Several compounds such as glycyrrhizin, glycyrrhizinic acid, isoliquiritin, and glycyrrhizic acid have been found in this plant, which can provide pharmacological benefit to us with its anti-cancer, anti-atherogenic, antidiabetic, anti-asthmatic, anti-inflammatory, anti-microbial, and antispasmodic activity. Alongside, these products have a different role in hepatoprotective, immunologic, memory-enhancing activity. They can stimulate hair growth, control obesity, and have anti-depressants, sedatives, and anticoagulant activity. This review examines recent studies on the phytochemical and pharmacological data and describes some side effects and toxicity of licorice and its bioactive components.

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Section: Anticoagulant Activitymentioning

confidence: 99%

Section: Anticoagulant Activitymentioning

confidence: 99%

Phytochemistry, pharmacological activity, and potential health benefits of Glycyrrhiza glabra

Hasan

Ara

Mondal

et al. 2021

Heliyon

121

View full text Add to dashboard Cite

show abstract

“…The 2D structures of 16 500 compounds from medicinal plants were imported from different resources including NANPDB (http://african-compounds.org/nanpdb) public database, Dictionary of Natural Products (DNP) and two in-house database. 28,29 The chemical structures of the compounds were conrmed through ChEMBL (https://www.ebi.ac.uk/chembl/) and PubChem (https://pubchem.ncbi.nlm.nih.gov/). Schrodinger soware (2018-1) was used to convert the 2D chemical structures of the compounds to SMILES format.…”

Section: Study Design Of Network Pharmacology Analysismentioning

confidence: 99%

Potential role of medicinal plants and their constituents in the mitigation of SARS-CoV-2: identifying related therapeutic targets using network pharmacology and molecular docking analyses

2020

Self Cite

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“…An in-house database containing 135 naturally occurring compounds isolated from liquorice were imported as (.sdf) files from our previous work 13 in addition to The specific…”

Section: Generation Of 3d Database Of Natural Compoundsmentioning

confidence: 99%

In-silico Recognition of Liquorice Phytoconstituents Specially Glabranin B as a Potential Cathepsin L Inhibitor to Hinder 2019-NCOV Host Cell Entry

Fathy¹,

Abdelhady²,

Ibrahim³

2020

IJPSRR

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The pandemic caused by novel coronavirus disease 2019 infecting millions of populations worldwide and the lack of specific treatment necessitate the use of all resources to remedy this scourge. The chemically-diverse natural products have been valuable sources for drug leads for centuries. Traditional Chinese Medicine (TCM) has a long history and achieved remarkable therapeutic effect during the treatment period of COVID-19 in China. This brief article discusses the therapeutic potential of some bioactive compounds from liquorice (Glycyrrhiza glabra) root for the treatment of COVID-19 by binding to cathepsin L. Virtual screening of a small database of 135 natural compounds from liquorice was applied via molecular docking using Schrodinger®Maestro interphase against cathepsin L crystal structure; an endosomal cysteine protease necessary for coronavirus entry and replication. The structure activity relationship (SAR) of top hits was analyzed and the oral absorption and toxicity of the active compounds were predicted using Qikprop module. Based on the binding energy, Promising docking outcomes have been executed which evidenced the worthy of Liquorice as it contains several phytoconstituents acting as a potential inhibitor of cathepsin L with the most active one the triterpenoidal saponin Glabrannin B for future drug development to combat coronavirus disease and may help explaining the essential role of Liquorice in Chinese herbal medicine protocol for prevention and treatment of the coronavirus 19.

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Anticoagulant activity screening of an in-house database of natural compounds for discovering novel selective factor Xa inhibitors; a combined in silico and in vitro approach

Cited by 10 publications

References 62 publications

Phytochemistry, pharmacological activity, and potential health benefits of Glycyrrhiza glabra

Phytochemistry, pharmacological activity, and potential health benefits of Glycyrrhiza glabra

Potential role of medicinal plants and their constituents in the mitigation of SARS-CoV-2: identifying related therapeutic targets using network pharmacology and molecular docking analyses

In-silico Recognition of Liquorice Phytoconstituents Specially Glabranin B as a Potential Cathepsin L Inhibitor to Hinder 2019-NCOV Host Cell Entry

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