Efficient dye degradation in the presence of reducing agent and bactericidal behavior with in silico molecular docking of z-scheme P3HT/g-C₃N₄ doped CuO heterojunction

The present study aims to synthesize z-scheme heterojunction of graphitic carbon nitride (g-C₃N₄; poly 3-hexylthiophene (P3HT) doped CuO nanorods (NRs) by co-precipitation technique. Characterizations succeeded in evaluating their catalytic and antimicrobial activities. XRD investigation revealed monoclinic crystal phase of CuO. Electronic spectra identified blue shift by incorporating P3HT and g-C₃N₄ led to an increment in band gap energy. FTIR spectra proclaimed the existence of rotational and vibrational modes associated with the functional groups during synthesis activity. Catalytic degradation of toxic methylene blue (MB) was revealed by synthesized NRs in neutral, basic and acidic media. CuO NRs doped with (2 & 4%) g-C₃N₄/P3HT demonstrated promising anti-bacterial tendency against multiple drug resistant (MDR) Escherichia coli (E.coli). Furthermore, in silico molecular docking predictions of P3HT/CuO and g-C₃N₄ were performed against DHFR_E.coli and FabI_E.coli to rationale their role as possible inhibitors against these enzyme targets.