Graphene oxide/polyvinylpyrrolidone-doped MoO3 nanocomposites used for dye degradation and their antibacterial activity: a molecular docking analysis

Muhammad Ikram; Iram Atiq; Alvina Rafiq Butt; Iram Shahzadi; Anwar Ul-Hamid; Ali Haider; Walid Nabgan; Francisco Medina

doi:10.3389/fchem.2023.1191849

Graphene oxide/polyvinylpyrrolidone-doped MoO₃ nanocomposites used for dye degradation and their antibacterial activity: a molecular docking analysis

Front Chem. 2023 May 9:11:1191849. doi: 10.3389/fchem.2023.1191849. eCollection 2023.

Authors

Muhammad Ikram¹, Iram Atiq², Alvina Rafiq Butt², Iram Shahzadi³, Anwar Ul-Hamid⁴, Ali Haider⁵, Walid Nabgan⁶, Francisco Medina⁶

Affiliations

¹ Solar Cell Applications Research Lab, Department of Physics, Government College University Lahore, Lahore, Punjab, Pakistan.
² Department of Physics, Lahore Garrison University, Lahore, Punjab, Pakistan.
³ Punjab University College of Pharmacy, University of the Punjab, Lahore, Pakistan.
⁴ Core Research Facilities, Research Institute, King Fahd University of Petroleum and Minerals, Dhahran, Saudi Arabia.
⁵ Department of Clinical Sciences, Faculty of Veterinary and Animal Sciences, Muhammad Nawaz Shareef University of Agriculture, Multan, Punjab, Pakistan.
⁶ Departament d'Enginyeria Química, Universitat Rovira i Virgili, Tarragona, Spain.

Abstract

In this study, MoO₃ nanostructures were prepared, doped with various concentrations of graphene oxide (2 and 4% GO) and a fixed amount of polyvinylpyrrolidone (PVP) using the co-precipitation method. The motive of this study was to examine the catalytic and antimicrobial efficacy with evidential molecular docking analyses of GO/PVP-doped MoO₃. GO and PVP were utilized as doping agents to reduce the exciton recombination rate of MoO₃ by providing more active sites that increase the antibacterial activity of MoO₃. The prepared binary dopant (GO and PVP)-dependent MoO₃ was used as an effective antibacterial agent against Escherichia coli (E. coli). Notably, 4% GO/PVP-doped MoO₃ showed good bactericidal potential against E. coli at higher concentrations in comparison to ciprofloxacin. Furthermore, in silico docking revealed the possible inhibitory impact of the synthesized nanocomposites on folate and fatty acid synthesis enzymes, dihydrofolate reductase and enoyl-[acyl carrier protein] reductase, respectively.

Keywords: MoO3 nanorods; analysis; antibacterial activity; catalytic activity; molecular docking.