TY  - JOUR
AU  - Stevanović, Strahinja
AU  - Sencanski, Milan
AU  - Danel, Mathieu
AU  - Menendez, Christophe
AU  - Belguedj, Roumaissa
AU  - Bouraiou, Abdelmalek
AU  - Nikolić, Katarina
AU  - Cojean, Sandrine
AU  - Loiseau, Philippe M.
AU  - Glisić, Sanja
AU  - Baltas, Michel
AU  - Garcia-Sosa, Alfonso T.
PY  - 2019
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3375
AB  - Due to the lack of approved vaccines against human leishmaniasis and the limitations of the current chemotherapy inducing side effects and drug resistance, development of new, effective chemotherapeutic agents is essential. 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 mu M 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.
PB  - MDPI, Basel
T2  - Molecules
T1  - Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets
VL  - 24
IS  - 7
DO  - 10.3390/molecules24071282
ER  - 

@article{
author = "Stevanović, Strahinja and Sencanski, Milan and Danel, Mathieu and Menendez, Christophe and Belguedj, Roumaissa and Bouraiou, Abdelmalek and Nikolić, Katarina and Cojean, Sandrine and Loiseau, Philippe M. and Glisić, Sanja and Baltas, Michel and Garcia-Sosa, Alfonso T.",
year = "2019",
abstract = "Due to the lack of approved vaccines against human leishmaniasis and the limitations of the current chemotherapy inducing side effects and drug resistance, development of new, effective chemotherapeutic agents is essential. 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 mu M 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.",
publisher = "MDPI, Basel",
journal = "Molecules",
title = "Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets",
volume = "24",
number = "7",
doi = "10.3390/molecules24071282"
}

Stevanović, S., Sencanski, M., Danel, M., Menendez, C., Belguedj, R., Bouraiou, A., Nikolić, K., Cojean, S., Loiseau, P. M., Glisić, S., Baltas, M.,& Garcia-Sosa, A. T.. (2019). Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets. in Molecules
MDPI, Basel., 24(7).
https://doi.org/10.3390/molecules24071282

Stevanović S, Sencanski M, Danel M, Menendez C, Belguedj R, Bouraiou A, Nikolić K, Cojean S, Loiseau PM, Glisić S, Baltas M, Garcia-Sosa AT. Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets. in Molecules. 2019;24(7).
doi:10.3390/molecules24071282 .

Stevanović, Strahinja, Sencanski, Milan, Danel, Mathieu, Menendez, Christophe, Belguedj, Roumaissa, Bouraiou, Abdelmalek, Nikolić, Katarina, Cojean, Sandrine, Loiseau, Philippe M., Glisić, Sanja, Baltas, Michel, Garcia-Sosa, Alfonso T., "Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets" in Molecules, 24, no. 7 (2019),
https://doi.org/10.3390/molecules24071282 . .