New pyrazolo-triazolo-pyrimidine derivatives as antibacterial agents: Design and synthesis, molecular docking and DFT studies

A new series of antibacterial pyrazolo-triazolo-pyrimidine derivatives 3a-3i were synthesized in two steps starting from aminopyrazole 1 and characterized by H-1 NMR C-13 NMR and HRES-MS. Their molecular geometry are also calculated by the Density Functional Theory (DFT) employing B3LYP level with 6-311G (d,p) basis set. All the synthesized compounds were tested for in vitro antibacterial activity against a panel of selected bacterial strains, by application of the Disc-Diffusion and MIC assays, using gentamicin as standard. The interactions of these compounds with the bacteria Pseudomonas aeruginosa (LasR) were performed by molecular docking studies. (C) 2019 Elsevier B.V. All rights reserved.