Molecules, Vol. 24, Pages 1282: Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets

This study describes the synthesis of a series of novel oxadiazoles and indolizine-containing compounds. The compounds were screened in silico using an EIIP/AQVN filter followed by ligand-based virtual screening and molecular docking to parasite arginase. Top hits were further screened versus human arginase and finally against an anti-target battery to tag their possible interactions with proteins essential for the metabolism and clearance of many substances. Eight candidate compounds were selected for further experimental testing. The results show measurable in vitro anti-leishmanial activity for three compounds. One compound with an IC50 value of 2.18 µM on Leishmania donovani intramacrophage amastigotes is clearly better positioned than the others as an interesting molecular template for further development of new anti-leishmanial agents.

Source: Molecules - April 1, 2019 Category: Chemistry Authors: Strahinja Stevanovic Milan Sencanski Mathieu Danel Christophe Menendez Roumaissa Belguedj Abdelmalek Bouraiou Katarina Nikolic Sandrine Cojean Philippe M. Loiseau Sanja Glisic Michel Baltas Alfonso T. Garc ía-Sosa Tags: Article Source Type: research