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Synthetic antibiotics are often much more potent than natural alternatives. They can effectively treat serious and life-threatening bacterial infections.
The chalcones were synthesized by Claisen-Schmidt condensation and characterized by FT-IR, 1HNMR, 13CNMR and MS methods. All the compounds underwent computational and in-vitro evaluations for antimicrobial and antioxidant properties.
The docking studies indicated that all the molecules displayed good binding energy with their selective targets, with 6g and 6h showing the best affinity among them. The antimicrobial test results showed that the MIC values ranged from 0.4 to 0.9 mg/ml, and compounds 6g and 6h demonstrated potential for gram-positive bacteria. At the same time, 6k and 6l displayed good inhibition activity against gram-negative bacteria. Compound 6k showed potential against Candida albicans, and compound 6l showed potential against Aspergillus Niger. However, compound 6b showed poor antimicrobial activity. Compounds 6g and 6f also exhibited ferrous ion chelating activity at 28.69 μg/ml and 29.94 μg/ml, respectively.
Based on the IC50 values, it was found that only compounds 6g and 6f had superior against oxidation, which was evaluated using EDTA as a reference. The ADMET properties were analyzed using SwissADME. Furthermore, the lead likeness results showed that 6g exhibited lead-like characteristics.
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