Toward Efficient Bactericidal and Dye Degradation Performance of Strontium- and Starch-Doped Fe2O3 Nanostructures: In Silico Molecular Docking Studies

Muhammad Ikram; Anum Shahzadi; Ali Haider; Muhammad Imran; Shaukat Hayat; Junaid Haider; Anwar Ul-Hamid; Faiz Rasool; Walid Nabgan; Muhammad Mustajab; Salamat Ali; Ali Al-Shanini

doi:10.1021/acsomega.2c07980

Toward Efficient Bactericidal and Dye Degradation Performance of Strontium- and Starch-Doped Fe₂O₃ Nanostructures: In Silico Molecular Docking Studies

ACS Omega. 2023 Feb 16;8(8):8066-8077. doi: 10.1021/acsomega.2c07980. eCollection 2023 Feb 28.

Authors

Muhammad Ikram¹, Anum Shahzadi², Ali Haider³, Muhammad Imran⁴, Shaukat Hayat⁵, Junaid Haider⁶, Anwar Ul-Hamid⁷, Faiz Rasool⁵, Walid Nabgan⁸, Muhammad Mustajab¹, Salamat Ali⁵, Ali Al-Shanini⁹

Affiliations

¹ Solar Cell Applications Research Lab, Department of Physics, Government College University Lahore, Lahore 54000, Pakistan.
² Faculty of Pharmacy, The University of Lahore, Lahore 54000, Pakistan.
³ Department of Clinical Sciences, Faculty of Veterinary and Animal Sciences, Muhammad Nawaz Shareef University of Agriculture, Multan 66000, Pakistan.
⁴ Department of Chemistry, Government College University Faisalabad, Pakpattan Road, Sahiwal, Punjab 57000, Pakistan.
⁵ Department of Physics, Riphah Institute of Computing and Applied Sciences (RICAS), Riphah International University, 14 Ali Road, Lahore 54000, Pakistan.
⁶ Tianjin Institute of Industrial Biotechnology, Chinese Academy of Sciences, Tianjin 300308, China.
⁷ Core Research Facilities, King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi Arabia.
⁸ Departament d'Enginyeria Química, Universitat Rovira i Virgili, Av Països Catalans 26, Tarragona 43007, Spain.
⁹ College of Petroleum and Engineering, Hadhramout University, Mukalla, Hadhramout 50512, Yemen.

Abstract

In this study, various concentrations of strontium (Sr) into a fixed amount of starch (St) and Fe₂O₃ nanostructures (NSs) were synthesized with the co-precipitation approach to evaluate the antibacterial and photocatalytic properties of the concerned NSs. The study aimed to synthesize nanorods of Fe₂O₃ with co-precipitation to enhance the bactericidal behavior with dopant-dependent Fe₂O₃. Advanced techniques were utilized to investigate the structural characteristics, morphological properties, optical absorption and emission, and elemental composition properties of synthesized samples. Measurements via X-ray diffraction confirmed the rhombohedral structure for Fe₂O₃. Fourier-transform infrared analysis explored the vibrational and rotational modes of the O-H functional group and the C=C and Fe-O functional groups. The energy band gap of the synthesized samples was observed in the range of 2.78-3.15 eV, which indicates that the blue shift in the absorption spectra of Fe₂O₃ and Sr/St-Fe₂O₃ was identified with UV-vis spectroscopy. The emission spectra were obtained through photoluminescence spectroscopy, and the elements in the materials were determined using energy-dispersive X-ray spectroscopy analysis. High-resolution transmission electron microscopy micrographs showed NSs that exhibit nanorods (NRs), and upon doping, agglomeration of NRs and nanoparticles was observed. Efficient degradations of methylene blue increased the photocatalytic activity in the implantation of Sr/St on Fe₂O₃ NRs. The antibacterial potential for Escherichia coli and Staphylococcus aureus was measured against ciprofloxacin. E. coli bacteria exhibit inhibition zones of 3.55 and 4.60 mm at low and high doses, respectively. S. aureus shows the measurement of inhibition zones for low and high doses of prepared samples at 0.47 and 2.40 mm, respectively. The prepared nanocatalyst showed remarkable antibacterial action against E. coli bacteria rather than S. aureus at high and low doses compared to ciprofloxacin. The best-docked conformation of the dihydrofolate reductase enzyme against E. coli for Sr/St-Fe₂O₃ showed H-bonding interactions with Ile-94, Tyr-100, Tyr-111, Trp-30, ASP-27, Thr-113, and Ala-6.