Anti-leishmanial click modifiable thiosemicarbazones: Design, synthesis, biological evaluation and in silico studies

Temraz, Mohamed G.; Elzahhar, Perihan A.; Bekhit, Alaa El‐Din A.; Bekhit, Adnan A.; Labib, Hala F.; Belal, Ahmed S.F.

doi:10.1016/j.ejmech.2018.04.003

Cited by 40 publications

(25 citation statements)

References 44 publications

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“…119 To address this issue, novel hybrid compounds bearing 1,2,3triazole and thiosemicarbazone moieties were identified by Temraz et al [1 2 0] and evaluated for anti-leishmanial potential. 120 Notably, hybrid 90 (Fig. 11) demonstrated nanomolar activity against Leishmania major promastigotes (IC 50 = 140.3 nM), while against axenic amastigotes, the IC 50 value was 1 µM, indicating an 8-fold higher activity than that of miltefosine.…”

Section: Anti-leishmanial Activitymentioning

confidence: 99%

1,2,3-Triazole-containing hybrids as leads in medicinal chemistry: A recent overview

Bozorov

Zhao

Aisa

2019

Bioorganic & Medicinal Chemistry

618

289

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A B S T R A C TThe 1,2,3-triazole ring is a major pharmacophore system among nitrogen-containing heterocycles. These fivemembered heterocyclic motifs with three nitrogen heteroatoms can be prepared easily using 'click' chemistry with copper-or ruthenium-catalysed azide-alkyne cycloaddition reactions. Recently, the 'linker' property of 1,2,3-triazoles was demonstrated, and a novel class of 1,2,3-triazole-containing hybrids and conjugates was synthesised and evaluated as lead compounds for diverse biological targets. These lead compounds have been demonstrated as anticancer, antimicrobial, anti-tubercular, antiviral, antidiabetic, antimalarial, anti-leishmanial, and neuroprotective agents. The present review summarises advances in lead compounds of 1,2,3-triazolecontaining hybrids, conjugates, and their related heterocycles in medicinal chemistry published in 2018. This review will be useful to scientists in research fields of organic synthesis, medicinal chemistry, phytochemistry, and pharmacology. Chemistry: synthesis and properties of the 1,2,3-triazolesThe general synthetic route of 1,2,3-triazoles using click chemistry is described in Scheme 1A. The most popular route to 1,2,3-triazoles is Cu(I)-catalysed Huisgen 1,3-dipolar cycloaddition, which is the https://doi.

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Section: Anti-leishmanial Activitymentioning

confidence: 99%

1,2,3-Triazole-containing hybrids as leads in medicinal chemistry: A recent overview

Bozorov

Zhao

Aisa

2019

Bioorganic & Medicinal Chemistry

618

289

View full text Add to dashboard Cite

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“…This scoring value is idealized to represent the thermodynamic values of the interaction between the acceptor and the ligand. In practical research, the molecular docking score is widely used [ 46 ]. Fong P. et al used molecular docking scores to evaluate the possibility of cordycepin and its derivatives as therapeutic agents for endometrial cancer [ 28 ].…”

Section: Virtual Screening Technologymentioning

confidence: 99%

Prediction Methods of Herbal Compounds in Chinese Medicinal Herbs

et al. 2018

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Chinese herbal medicine has recently gained worldwide attention. The curative mechanism of Chinese herbal medicine is compared with that of western medicine at the molecular level. The treatment mechanism of most Chinese herbal medicines is still not clear. How do we integrate Chinese herbal medicine compounds with modern medicine? Chinese herbal medicine drug-like prediction method is particularly important. A growing number of Chinese herbal source compounds are now widely used as drug-like compound candidates. An important way for pharmaceutical companies to develop drugs is to discover potentially active compounds from related herbs in Chinese herbs. The methods for predicting the drug-like properties of Chinese herbal compounds include the virtual screening method, pharmacophore model method and machine learning method. In this paper, we focus on the prediction methods for the medicinal properties of Chinese herbal medicines. We analyze the advantages and disadvantages of the above three methods, and then introduce the specific steps of the virtual screening method. Finally, we present the prospect of the joint application of various methods.

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“…In a recent study, Temraz et al (2018) reported the design of 1,2,3-triazole and thiosemicarbazone hybrids as novel antileishmanial compounds and the calculation of their ADMET profile. Out of the 17 evaluated molecules, most of them exhibited biological activity that is comparable or superior to that of the reference drug miltefosine.…”

Section: Structure- and Ligand-based Strategies In Leishmaniasis Drugmentioning

confidence: 99%

Chemoinformatics Strategies for Leishmaniasis Drug Discovery

Ferreira

Andricopulo

2018

Front. Pharmacol.

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Leishmaniasis is a fatal neglected tropical disease (NTD) that is caused by more than 20 species of Leishmania parasites. The disease kills approximately 20,000 people each year and more than 1 billion are susceptible to infection. Although counting on a few compounds, the therapeutic arsenal faces some drawbacks such as drug resistance, toxicity issues, high treatment costs, and accessibility problems, which highlight the need for novel treatment options. Worldwide efforts have been made to that aim and, as well as in other therapeutic areas, chemoinformatics have contributed significantly to leishmaniasis drug discovery. Breakthrough advances in the comprehension of the parasites’ molecular biology have enabled the design of high-affinity ligands for a number of macromolecular targets. In addition, the use of chemoinformatics has allowed highly accurate predictions of biological activity and physicochemical and pharmacokinetics properties of novel antileishmanial compounds. This review puts into perspective the current context of leishmaniasis drug discovery and focuses on the use of chemoinformatics to develop better therapies for this life-threatening condition.

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Anti-leishmanial click modifiable thiosemicarbazones: Design, synthesis, biological evaluation and in silico studies

Cited by 40 publications

References 44 publications

1,2,3-Triazole-containing hybrids as leads in medicinal chemistry: A recent overview

1,2,3-Triazole-containing hybrids as leads in medicinal chemistry: A recent overview

Prediction Methods of Herbal Compounds in Chinese Medicinal Herbs

Chemoinformatics Strategies for Leishmaniasis Drug Discovery

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