Green synthesis and antimicrobial evaluation of Ag/TiO2 and Ag/SeO2 Core-Shell nanocomposites using r. Officinalis extract: A combined experimental and docking study

• Published in: Inorganica Chimica Acta 2025-01, Vol.574, p.122390, Article 122390
• Main Authors: Hameed, Yasmeen A.S., Almahri, Albandary, Alalawy, Adel I., Ibarhiam, Saham F., Alkhathami, Nada D., Mattar, Hadeer, Alamoudi, Wael M., El-Metwaly, Nashwa M.
• Format: Article
• Language: English
• Subjects: Ag/TiO2 & Ag/SeO2 nanocomposites; Antimicrobial evaluation; Molecular docking simulations; Rosmarinus officinalis extract
• ISSN: 0020-1693
• DOI: 10.1016/j.ica.2024.122390

This study presents a novel green approach for synthesizing magnetic core–shell nanoparticles (Ag/TiO2 and Ag/SeO2) using aqueous extract of R. officinalis leaves. The synthesized nanoparticles demonstrated promising antibacterial activity against various bacteria, suggesting potential applications in the fight against infections. Through docking simulations, valuable insights into the mechanisms were acquired, in which the phytochemical molecules influence combating bacteria. This combined approach holds potential for developing new nanomaterials and drugs for biomedical and environmental applications. [Display omitted] •Green synthesis of Ag/TiO2 & Ag/SeO2 nanocomposites using R. officinalis leaves.•NCs showed antibacterial activity against various bacterial species.•Plant extract and NCs exhibited high antioxidant capacity.•Docking simulations for novel antibacterial agents.•Promising nanomaterials for biomedical fields. The escalating threat of antibiotic resistance necessitates the development of novel, sustainable antibacterial agents. This study investigates the potential of utilizing Rosmarinus officinalis leaf extracts to synthesize Ag/TiO2 and Ag/SeO2 nanocomposites. R. officinalis extract, a rich source of phenolic and flavonoid compounds, effectively and safely acts as a reducing and capping agent for the green synthesis of Ag/TiO2 and Ag/SeO2 nanocomposites. Characterization of nanocomposites revealed the nanoparticles’ nanoscale size, ranging from 43.34 to 96.58 nm for Ag/TiO2 and 8.04 to 21.72 nm for Ag/SeO2. Both types of nanoparticles exhibited a spherical morphology and distinct crystalline structure. The nanoparticles demonstrated significant antibacterial properties against multiple bacterial strains. The effective concentration for antibacterial activity was determined to be 30.99 mg/mL for Ag-TiO2 and 32.41 mg/mL for Ag-SeO2 nanoparticles. The surface charge of the nanoparticles was measured to be −14.0 mV for Ag-TiO2 and −15.4 mV for Ag/SeO2. Molecular docking simulations investigated the interactions between rosmarinic acid, its derivatives, and the antibiotic cefotaxime with a bacterial protein (e.g., DNA gyrase). These simulations provided insights into the distinct antibacterial mechanisms of these compounds. Briefly, this research highlights the potential of R. officinalis-derived nanocomposites as promising antibacterial agents. The eco-friendly synthesis and promising results pave the way for their development and application