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

Abstract

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 DHFRE.coli and FabIE.coli to rationale their role as possible inhibitors against these enzyme targets.