Design and computational investigation of a polyaniline–pyrrole copolymer and its antimicrobial and cytotoxic properties
TL;DR
PANI-Py exhibits strong antifungal and antibacterial activity and higher binding affinity for bacterial and fungal strains than pure PANI, and isomerised with PANI via the chemical oxidative polymerization method.
Abstract
The present study focused on the single-pot synthesis of polyaniline (PANI) and polyaniline-pyrrole (PANI-Py) copolymer via the chemical oxidative polymerization method (COPM). The structural features of synthesised PANI and PANI-Py were characterised using UV-visible and FTIR spectroscopy. The thermal stability of synthesised PANI and PANI-Py copolymer was examined by TGA and DSC over the temperature range of 33–1000 °C. BET and viscosity measurements analysed surface area and molecular weight. Conductivity of PANI and PANI-Py was measured by a two-probe method. DFT calculations confirmed the stability and reactivity of PANI and PANI-Py. Additionally, the antifungal activity against A. niger and P. chrysogenum was determined by IC50 and minimum inhibitory concentration (MIC), and the antibacterial activity of PANI and PANI-Py was tested against E. coli, P. aeruginosa, S. aureus, and B. subtilis. Furthermore, cytotoxicity of PANI and PANI-Py was assessed using the MTT assay. The bonding interactions between the Py ring and the surrounding residues of 1IX1 and 1UKC were examined by molecular docking. Consequently, PANI-Py exhibits strong antifungal and antibacterial activity and higher binding affinity for bacterial and fungal strains than pure PANI.