Background: Green chemistry utilizes methods that are less toxic for the environment by reducing hazardous substance production and improving reaction efficiency. By using ultrasound-catalyzed reactions, it is possible to reduce reaction times drastically and achieve higher yields. Chalcones can be used for synthesizing pyrazoles using this method, as these pyrazoles have good anti-bacterial potential.
Methods: Pyrazole derivatives were synthesized by reacting chalcones with hydrazine hydrate in an ultrasonicator. The compounds were characterized by TLC, melting point, FTIR, and ¹H NMR. ADMET studies were performed in software to evaluate drug-likeness. Docking studies were performed in PyRx software, and FMO calculations were done using ORCA software.
Results: Docking studies for antibacterial potential showed compound B5 had the strongest antibacterial binding (-8.8 kcal/mol), which is better than ciprofloxacin (-7.4 kcal/mol). For antifungal, B1 and B8 had higher affinities (-8.7 kcal/mol), compared to fluconazole (-7.5 kcal/mol). Quantum calculations revealed B5 and B9 had the lowest SCF energies, indicating greater stability, while variations in dipole moments suggested differences in polarity affecting solubility and interactions. Compounds B5 and B6 showed consistent antibacterial and antifungal activity across tested strains.
Conclusion: With the growing challenge of anti-bacterial resistance, developing effective and sustainable anti-bacterial agents is crucial. This study efficiently synthesized pyrazole derivatives via ultrasound-assisted green chemistry, showing promising anti-bacterial activity and potential for further optimization.
chalcones, pyrazoles, ultrasonication, molecular docking, anti-bacterial, anti-fungal
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