Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer...

Inflammation, a characteristic physiological response to infections and tissue damage, commences with processes involving tissue repair and pathogen elimination, contributing to the restoration of homeostasis at affected sites. Hence, this study presents a comprehensive analysis addressing diverse aspects associated with this phenomenon. The investigation encompasses the synthesis, spectral characterizations (FT-IR, ¹H NMR, and ¹³C NMR), and molecular modeling of p-phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF), a potent agent in promoting inflammation. To explore the reactivity, bonding nature, and spectroscopy, as well as perform molecular docking for in-silico biological evaluation, density functional theory (DFT) utilizing the def2svp/B3LYP-D3BJ method was employed. The results reveal significant biological activity of the tested compound in relation to anti-inflammatory proteins, specifically 6JD8, 5TKB, and 4CYF. Notably, upon interaction between PPHF and 6JD8, a binding affinity of -4.5 kcal/mol was observed. Likewise, the interaction with 5TKB demonstrated an affinity of -7.8 kcal/mol. Furthermore, a bonding affinity of -8.1 kcal/mol was observed for the interaction with 4CYF. Importantly, these values closely correspond to those obtained from the interaction between the proteins and the standard drug ibuprofen (IBF), which exhibited binding affinities of -5.9 kcal/mol, -7.0 kcal/mol, and -6.1 kcal/mol, respectively. Thus, these results provide compelling evidence affirming the tremendous potential of p-phenylenediamine-phenylhydrazine-formaldehyde (PPHF) as a highly promising anti-inflammatory agent, owing to the presence of nitrogen-a heteroatom within the compound.