5023-94-9Relevant articles and documents
Synthesis, in silico, and in vitro evaluation of anti-leishmanial activity of oxadiazoles and indolizine containing compounds flagged against anti-targets
Stevanovic, Strahinja,Sencanski, Milan,Danel, Mathieu,Menendez, Christophe,Belguedj, Roumaissa,Bouraiou, Abdelmalek,Nikolic, Katarina,Cojean, Sandrine,Loiseau, Philippe M.,Glisic, Sanja,Baltas, Michel,García-Sosa, Alfonso T.
, (2019)
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.
Synthesis and Evaluation of Antibacterial Activity of 1,2,4-Oxadiazole-Containing Biphenylcarboxylic Acids
Baikov, S. V.,Presnukhina, S. I.,Shetnev, A. A.,Tarasenko, M. V.
, p. 1611 - 1619 (2020/10/15)
Abstract: A one-pot method for the synthesis of biphenylcarboxylic acids containing 1,2,4-oxadiazole ring in the NaOH–DMSO system was developed. The results of in vitro experiments showed that the synthesized compounds exhibit antibacterial activity against susceptible strains of E. coli and S. aureus.
Synthesis and Properties of Energetic 1,2,4-Oxadiazoles
Wang, Zuoquan,Zhang, Hong,Jabeen, Farukh,Gopinathan-Pillai, Girinath,Arami, Justin A.,Killian, Benjamin J.,Stiegler, Kelcie D.,Yudewitz, Dalia S.,Thiemann, Pauline L.,Turk, Jessica D.,Zhou, Wenfeng,Steel, Peter J.,Hall, C. Dennis,Katritzky, Alan R.
, p. 7468 - 7474 (2016/01/25)
The synthesis and characterization of a series of 3,5-di-aryl-1,2,4-oxadiazoles are reported and the effects of nitro groups in the aromatic rings on the experimental heats of decomposition (ΔHd) and heats of combustion (ΔHc) are evaluated. Heats of formation (ΔHf) and densities (ρ) were calculated and correlations between ΔHd and ΔHf were assessed for these compounds. Experimental determination of ρ (by gas pycnometry) on a selection of the compounds led to the calculation of detonation velocity (VD), detonation pressure (PD) and specific impulse (ISP) parameters by the Explo 5 program. An X-ray analysis of compound (4i) confirmed the structure and showed a crystal density (at 120 K) close to that determined by gas pycnometry.
