Biopolymeric Polyesters as Multifunctional Materials—A Study on pH Responsiveness, Antibacterial Efficacy and Docking Insights

ABSTRACT This work focuses on developing and evaluating a pH‐sensitive biopolymeric hydrogel by utilizing a solventless green approach method involving Citric acid, 1,2 propanediol, and Furoic acid. The two‐step condensation reaction is implemented to execute the straightforward poly‐esterification process. The formation of the hydrogel was detected by applying the techniques of FTIR and NMR ( 1 H and 13 C) spectroscopy. Swelling equilibrium studies of the hydrogels were investigated in a variety of pH conditions, ranging from 2.0 to 11.0. The findings of the swelling percentages suggested that the proportion of swelling was substantially higher at alkaline pH than at acidic pH. Scanning electron microscopy investigation demonstrated the hydrogel's leaf like structure and its porous nature. The synthesized hydrogel had an excellent antibacterial zone of inhibition against gram‐positive pathogen Bacillus subtilis . Molecular Docking and DFT were implemented in the computational analysis to investigate the synthesized compounds' mechanism of action with drugs. It demonstrates that furoic acid and propanediol contribute to achieving biological activity. The Blood–brain barrier (BBB) value of this compound favors well with the drug and implies that it overcomes the toxicities and drug resistance.