Synthesis and Assessment of Antibacterial Potential of Metal Chelated (1‐Vinyl‐3‐Alkylimidazolium‐Styrene‐Divinyl Benzene) Co‐Polymers: In Vitro and In Silico Analysis

ABSTRACT This article reports the synthesis of (1‐vinyl‐3‐alkyl imidazolium‐styrene‐divinyl benzene) co‐polymers {alkyl = hexyl (A), octyl (B), and decyl(C)} using divinyl benzene as the cross‐linking agent and benzoin ethyl ether as photo‐initiator. The functional co‐polymeric ionic liquids (PILs) were treated with CuCl 2 and ZnCl 2 solution. To characterize the synthesized co‐polymers, characterizations including Fourier transform infrared (FTIR), Nuclear magnetic resonance (NMR), UV‐Visible diffuse reflectance spectroscopy (UVDRS), and X‐ray diffraction analysis (XRD) have been performed. In addition to this the thermal analysis have also been carried out using thermogravimetric analysis (TGA). Co‐polymers with longer alkyl chains exhibited lower MIC values (Cu chelated PIL copolymer C shows MIC at 360 µg mL −1 against (Staphylococcus aureus) S. aureus and 410 µg/mL against (Escherichia coli) E. coli ). The antibacterial and antibiofilm activities increased in the order PIL copolymers < Zn chelated PIL copolymers < Cu chelated PIL copolymers (against E. coli < S. aureus ). Further, the antibacterial efficacy of the metal chelated PIL co‐polymers have been tested by immersing them in deionized water for 30 days. From in silico analysis the docking energies for β‐lactamase‐Cu chelated PIL copolymers C was −6.2 kcal/mol ( E. coli ) and −4.7 kcal/mol for β‐lactamase‐Zn chelated PIL copolymers C ( S. aureus ). The docked complexes were further subjected to MD simulations.