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Virtual Screening and the In Vitro Assessment of the Antileishmanial Activity of Lignans by Maia, Mayara dos Santos ;Silva, Joanda Paolla Raimundo e ;Nunes, Thaís Amanda de Lima ;Sousa, Julyanne Maria Saraiva de ;Rodrigues, Gabriela Cristina Soares ;Monteiro, Alex France Messias ;Tavares, Josean Fechine ;Rodrigues, Klinger Antonio da Franca ;Mendonça-Junior, Francisco Jaime B. ;Scotti, Luciana ;Scotti, Marcus Tullius is a Chemistry article available to read on EtoBox.

What is Virtual Screening and the In Vitro Assessment of the Antileishmanial Activity of Lignans about?

Leishmaniasis is endemic in at least 98 countries. Due to the high toxicity and resistance associated with the drugs, we chose lignans as an alternative, due to their favorable properties of absorption, distribution, metabolism, excretion, and toxicity (ADMET). To investigate their leishmanicidal potential, the biological activities of a set of 160 lignans were predicted using predictive models that were built using data for __Leishmania__ __major__ and __L. (Viannia) braziliensis__. A combined analysis, based on ligand and structure, and several other computational approaches were used. The results showed that the combined analysis was able to select 11 lignans with potential activity against __L. major__ and 21 lignans against __L. braziliensis__, with multitargeting effects and low or no toxicity. Of these compounds, four were isolated from the species __Justicia__ __aequilabris__ (Nees) Lindau. All of the identified compounds were able to inhibit the growth of __L. braziliensis__ promastigotes, with the most active compound, (**159**) epipinoresinol-4-__O__-β-d-glucopyranoside, presenting an IC~50~ value of 5.39 μM and IC~50~ value of 36.51 μM for __L. major__. Our findings ind

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Author

Maia, Mayara dos Santos ;Silva, Joanda Paolla Raimundo e ;Nunes, Thaís Amanda de Lima ;Sousa, Julyanne Maria Saraiva de ;Rodrigues, Gabriela Cristina Soares ;Monteiro, Alex France Messias ;Tavares, Josean Fechine ;Rodrigues, Klinger Antonio da Franca ;Mendonça-Junior, Francisco Jaime B. ;Scotti, Luciana ;Scotti, Marcus Tullius

Publisher

Molecular Diversity Preservation International; MDPI AG; Multidisciplinary Digital Publishing Institute (MDPI); Berlin: Springer, 1996-; Basel: 1997-; Springer Science and Business Media LLC (ISSN 1420-3049)

Published

2020

Language

EN

Field

Chemistry (Life Sciences)