TY  - JOUR
AU  - Stevanović, Strahinja
AU  - Senćanski, Milan V.
AU  - Danel, Mathieu
AU  - Menendez, Christophe
AU  - Belguedj, Roumaissa
AU  - Bouraiou, Abdelmalek
AU  - Nikolić, Katarina M.
AU  - Cojean, Sandrine
AU  - Loiseau, Philippe Marie
AU  - Glišić, Sanja
AU  - Baltas, Michel
AU  - García-Sosa, Alfonso T.
PY  - 2019
UR  - https://www.mdpi.com/1420-3049/24/7/1282
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8137
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 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.
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
SP  - 1282
DO  - 10.3390/molecules24071282
ER  - 

@article{
author = "Stevanović, Strahinja and Senćanski, Milan V. and Danel, Mathieu and Menendez, Christophe and Belguedj, Roumaissa and Bouraiou, Abdelmalek and Nikolić, Katarina M. and Cojean, Sandrine and Loiseau, Philippe Marie and Glišić, Sanja and Baltas, Michel and García-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 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.",
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",
pages = "1282",
doi = "10.3390/molecules24071282"
}

Stevanović, S., Senćanski, M. V., Danel, M., Menendez, C., Belguedj, R., Bouraiou, A., Nikolić, K. M., Cojean, S., Loiseau, P. M., Glišić, S., Baltas, M.,& García-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, 24(7), 1282.
https://doi.org/10.3390/molecules24071282

Stevanović S, Senćanski MV, Danel M, Menendez C, Belguedj R, Bouraiou A, Nikolić KM, Cojean S, Loiseau PM, Glišić S, Baltas M, García-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):1282.
doi:10.3390/molecules24071282 .

Stevanović, Strahinja, Senćanski, Milan V., Danel, Mathieu, Menendez, Christophe, Belguedj, Roumaissa, Bouraiou, Abdelmalek, Nikolić, Katarina M., Cojean, Sandrine, Loiseau, Philippe Marie, Glišić, Sanja, Baltas, Michel, García-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):1282,
https://doi.org/10.3390/molecules24071282 . .