Design and synthesis of novel pyrazoline derivatives for their spectroscopic, single crystal X-ray and biological studies

N-Acyl-2-pyrazolines have been synthesized via cyclization of chalcones with hydrazine hydrate in the presence of aliphatic acids. These pyrazolines (2a-c) were obtained in good yield (up to 84%), and the used method was found to be efficient for the preparation of pyrazolines. The structures were determined by FT-IR and NMR spectroscopic techniques and further confirmed by crystallographic diffraction study for a compound 2a. Single crystal diffraction studies help to find the intermolecular interactions which were endorsed by the Hirshfeld surface analysis. Furthermore, Hirshfeld analysis describe the different intermolecular contacts, among these H center dot center dot center dot H is the major contributor. The synthesized pyrazolines were determined for their efficacy against bacterial strains. The compound 2b displayed most promising antimicrobial activity against both Gram-positive and Gram-negative bacterial strains. The minimum inhibitory concentration (MIC) observed was 32 mu g/mL against Staphylococcus aureus, Escherichia coli, and 64 mu g/mL against Streptococcus pyogenes, S. typhimurium pathogens. The compounds (2a-c) were also explored for their inhibitory potential against a known therapeutic target and an essential bacterial enzyme, DNA gyrase, using computational methods. (C) 2021 Elsevier B.V. All rights reserved.