Harnessing the Therapeutic Potential of Benzimidazole Encompassing Piperazine Hybrids: Synthesis, Spectral Analysis, In Vitro, and In Silico Biological Evaluation

Abstract Synthesis of a lead compound with impartial bioactivity against an explicit intention is always a demanding task. We herein report the design and synthesis of piperazine–benzimidazole derivatives. The synthesized compounds were investigated in vitro for their antibacterial and antioxidant activities. The synthesized compounds were confirmed by different spectral techniques such as 1 H NMR, 13 C NMR, and LCMS. In silico properties of synthesized compounds, such as molecular docking, ADME, and PASS were investigated using respective software. The primary report shows that all the synthesized compounds exhibited potent activity against both gram‐positive and gram‐negative bacteria. Investigate the MIC value in the range of 03.67 ± 093 to 11.78 ± 0.65 µg/mL, respectively. Amongst the compounds 9d , 9f , 9k , and 9l gave excellent activity against tested pathogens. Further, in the antioxidant effect of the compound 9l gave excellent activity. Further, the synthesized compound 9f was evaluated for their in silico docking studies with four enzymes (PDB ID: 5IST, 3SRW, 1AXW, and 5I5H). Finally, compound 9f was taken for a dynamic study with protein 3SRW.