Synthesis, molecular modeling and biological screening of some pyrazole derivatives as antileishmanial agents

Novel open chain and cyclized derivatives containing pyrazole scaffold were designed, synthesized and evaluated as antileishmanial compounds. reverse docking experiment suggested pteridine reductase ( -PTR1) as a putative target for the synthesized compounds. antileishmanial screening against promastigotes and amastigotes using miltefosine and amphotericin B as references showed that the majority of the compounds displayed activity higher than miltefosine. Compounds and showed the highest antileishmanial activity with IC values of 1.45 ± 0.08 μM and 2.30 ± 0.09 μM, respectively, for the amastigote form. drug-likeness and toxicity predictions showed acceptable profiles for most of the compounds, which were validated by experimental toxicity studies. This study offers promising entities for antileishmanial activity.