Synthesis, spectral characterization of pyrazole derived Schiff base analogs: molecular dynamic simulation, antibacterial and DNA binding studies.

We have synthesized the pyrazole-bearing Schiff base derivatives () and () then the structural confirmation was supported by various spectral analyses. The antibacterial activity of all analogs was screened against bacterial strains , , , , and . In comparison to the reference drug ciprofloxacin, the lead analogs and showed potent activity, with MIC values of 64 µg/mL against and . Compound showed a moderate effect with a MIC value of 128 µg/mL against , and , while compound was against and Furthermore, the compounds and displayed groove binding mode towards CT-DNA by absorption, emission, competitive fluorescence studies using EtBr, CD and time-resolved fluorescence studies. Thermodynamic parameters of analogs and with CT-DNA were also calculated at 298, 303 and 308K temperatures by UV-visible spectroscopy. The molecular docking studies give the docking score for all compounds with PDB codes: 1BNA and 2XCT. The MD simulation study of analogs and was also carried out. The pharmacokinetic and ADME properties were calculated for all of the synthesized analogs () and ().Communicated by Ramaswamy H. Sarma.