Synthesis and Computational Evaluation of pH-Sensitive hydrogel networks based on Citric Acid and 1,4-Butanediol for Cationic Dye Adsorption

Hydrogels are multidimensional polymeric frameworks that consist of hydrophilic group segments. In addition to having an abundance of ionic and non-ionic functional components that can absorb or retain ionic dyes from sewage, hydrogel’s unique structure makes it easier for solutes to diffuse into the interior network. The primary objective of the present investigation intended to develop a series of pH-sensitive bio polymeric hydrogels based on citric acid and 1,4 butanediol through solventless, eco- friendly condensation polymerization. The structural and surface morphological characteristics were investigated by FT-IR, ¹ H, ¹³ C NMR spectroscopy and Scanning electron microscope (SEM) respectively. The thermal properties of the hydrogel have been studied using thermogravimetric analysis. The Swelling equilibrium studies were performed at various pH (2.0–11.0). The synthesized hydrogels efficiently adsorbs cationic dye. Malachite green oxalate was chosen as the prototypical cationic dye. This type of butanediol based citric acid containing hydrogels can be suggested for environmentally beneficial applications such as the elimination of dyes and metal ions, the treatment of sewage water, water purification, etc. The computational studies involves the approach of DFT, Molecular docking and predicting the ADMET properties to examine the synthetic compound’s mechanism of interactions with drugs. Molecular docking studies suggest that this compound well interacts with three distinct poses of bacterial protein residues namely, Gyr A and two poses of Gyr B. The binding efficiency of Gyr B is greater than Gyr A. It is evident from ADMET characteristics that the compound can effectively deliver the drug across the blood-brain barrier.