Synthesis and molecular docking studies of some new pyrazoline derivatives for antimicrobial properties
Moqbel Ali Moqbel Redhwan, Gitima Deka, Melvin Mariyam Varghese
Abstract
Molecular docking is a well-established computational technique which predicts the interaction energy between two molecules and used for understanding drug-receptor interaction. In the present study eight Pyrazoline derivatives containing substituted Pyrazole moiety (1a-8a) were synthesized. Structures of the newly synthesized compounds were characterized by spectral studies (UV, IR, and NMR). Compounds were screened for their antibacterial activity. 4a Compound was found to be potent antimicrobial activity against Pseudomonas aeruginosa compared to the standard drug Ciprofloxacin and other test compounds. All the compounds were subjected to molecular docking studies using PATCHDOCK software for the inhibition the activity of serval types of bacterial (Pseudomonas aeruginosa, Klebsiella pneumonia, Escherichia coli, Pseudomonas putida). The in silico molecular docking study results showed that, all the synthesized compounds having minimum binding energy and have good affinity toward the active pocket, thus, they may be considered as good inhibitor of bacterial activity.