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In Silico Discovery of a Substituted 6-Methoxy-quinalidine with Leishmanicidal Activity in Leishmania infantum

Overview of attention for article published in Molecules, March 2018
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Title
In Silico Discovery of a Substituted 6-Methoxy-quinalidine with Leishmanicidal Activity in Leishmania infantum
Published in
Molecules, March 2018
DOI 10.3390/molecules23040772
Pubmed ID
Authors

Strahinja Stevanović, Andrej Perdih, Milan Senćanski, Sanja Glišić, Margarida Duarte, Ana Tomás, Filipa Sena, Filipe Sousa, Manuela Pereira, Tom Solmajer

Abstract

There is an urgent need for the discovery of new antileishmanial drugs with a new mechanism of action. Type 2 NADH dehydrogenase from Leishmania infantum (LiNDH2) is an enzyme of the parasite's respiratory system, which catalyzes the electron transfer from NADH to ubiquinone without coupled proton pumping. In previous studies of the related NADH: ubiquinone oxidoreductase crystal structure from Saccharomyces cerevisiae, two ubiquinone-binding sites (UQI and UQII) were identified and shown to play an important role in the NDH-2-catalyzed oxidoreduction reaction. Based on the available structural data, we developed a three-dimensional structural model of LiNDH2 using homology detection methods and performed an in silico virtual screening campaign to search for potential inhibitors targeting the LiNDH2 ubiquinone-binding site 1-UQI. Selected compounds displaying favorable properties in the computational screening experiments were assayed for inhibitory activity in the structurally similar recombinant NDH-2 from S. aureus and leishmanicidal activity was determined in the wild-type axenic amastigotes and promastigotes of L. infantum. The identified compound, a substituted 6-methoxy-quinalidine, showed promising nanomolar leishmanicidal activity on wild-type axenic promastigotes and amastigotes of L. infantum and the potential for further development.

Twitter Demographics

The data shown below were collected from the profile of 1 tweeter who shared this research output. Click here to find out more about how the information was compiled.

Mendeley readers

The data shown below were compiled from readership statistics for 35 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 35 100%

Demographic breakdown

Readers by professional status Count As %
Researcher 8 23%
Student > Ph. D. Student 6 17%
Student > Master 5 14%
Student > Doctoral Student 4 11%
Librarian 2 6%
Other 5 14%
Unknown 5 14%
Readers by discipline Count As %
Biochemistry, Genetics and Molecular Biology 14 40%
Chemistry 5 14%
Agricultural and Biological Sciences 3 9%
Veterinary Science and Veterinary Medicine 2 6%
Pharmacology, Toxicology and Pharmaceutical Science 2 6%
Other 5 14%
Unknown 4 11%

Attention Score in Context

This research output has an Altmetric Attention Score of 1. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 28 March 2018.
All research outputs
#11,931,660
of 13,456,506 outputs
Outputs from Molecules
#6,410
of 8,337 outputs
Outputs of similar age
#236,293
of 271,061 outputs
Outputs of similar age from Molecules
#305
of 374 outputs
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So far Altmetric has tracked 8,337 research outputs from this source. They receive a mean Attention Score of 2.6. This one is in the 1st percentile – i.e., 1% of its peers scored the same or lower than it.
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We're also able to compare this research output to 374 others from the same source and published within six weeks on either side of this one. This one is in the 1st percentile – i.e., 1% of its contemporaries scored the same or lower than it.