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Chalcone is a naturally derived compound which has well-known for its antimicrobial potency. Different factors reduced the efficiency of drug derivatives effective drugs always remain in demand. In this present work, bioisosteric replacement of carboxyl group is described in  1a–h ,  2a–h ,  3a–h  and  4a–h ) via microwave-assisted synthesis with excellent yields (46.76–94.59%). The antimicrobial evaluation against  S. aureus  depicted excellent inhibition of  1b ,  1h  and  3a–h  with higher inhibition zones (11–18 mm) compared to that of ampicillin (11 mm). The structure-activity relationship was supported by molecular docking studies of  1b  and  3h  on  S. aureus  4-pql protein with the binding affinity of −6.7 and −7.8 kcal/mol respectively. The DFT studies depicted the energy gap (ΔE) values 4.12 eV and 4.48 eV for compounds  1b  and  3h , respectively. The presence of electron-withdrawing group (EWG) of fluorine substituent on the pyrazoline network has increased the antimicrobial activity as compared to chalcone derivatives. This study is profitable to medicinal industries in designing new drugs that benefit mankind.

polycyclic aromatic compounds

Microwave Assisted Synthesis and Antimicrobial Activities of Carboxylpyrazoline Derivatives: Molecular Docking and DFT Influence in Bioisosteric Replacement