Efficient RhB degradation and inactivation of S. aureus with molecular docking studies of PVP and GO assisted BaO nanorods

IF 5.1 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS Diamond and Related Materials Pub Date : 2025-03-16 DOI:10.1016/j.diamond.2025.112213

Hamza Aziz , Muhammad Imran , Ali Haider , Anum Shahzadi , Muhammad Mustajab , Anwar Ul-Hamid , Hameed Ullah , Ayesha Hussain , Hisham S.M. Abd-Rabboh , Muhammad Ikram

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Abstract

Coprecipitation method was used to synthesize BaO and (2 and 4 wt%) of GO/PVP doped BaO nanorods (NRs) as potential catalysts for wastewater treatment. This research aims to enhance porosity, and surface area through surface functionalized GO/PVP doped NRs for antimicrobial potential and degradation of rhodamine B (RhB). Efficient RhB degradation was observed in an acidic medium (95.52 %) using sodium borohydride (NaBH₄) in absence of light. The agar well diffusion method was used to investigate antimicrobial effectiveness by measuring inhibition zones at high (8.45 ± 0.04 mm) and low (7.05 ± 0.04 mm) concentrations. Molecular docking analysis was performed to establish a theoretical basis for bactericidal effects of BaO, PVP doped BaO, and GO/PVP doped BaO NRs against deoxyribonucleic acid (DNA) gyrase in S. aureus. Docking investigations demonstrate that these doped NRs showed the potential as inhibitors of DNA gyrase.

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PVP与氧化石墨烯辅助BaO纳米棒分子对接研究高效降解RhB和灭活金黄色葡萄球菌

采用共沉淀法合成了BaO和（2 wt%和4 wt%）的GO/PVP掺杂BaO纳米棒（nr），作为废水处理的潜在催化剂。本研究旨在通过表面功能化的氧化石墨烯/PVP掺杂nr来提高孔隙率和表面积，以提高其抗菌潜力和罗丹明B （RhB）的降解能力。在无光条件下，硼氢化钠（NaBH4）在酸性介质中对RhB的有效降解率为95.52%。采用琼脂孔扩散法测定高（8.45±0.04 mm）和低（7.05±0.04 mm）浓度下的抑菌区，考察其抑菌效果。通过分子对接分析，为BaO、PVP掺杂BaO和GO/PVP掺杂BaO NRs对金黄色葡萄球菌脱氧核糖核酸（DNA）旋切酶的杀菌作用建立理论基础。对接研究表明，这些掺杂的NRs具有作为DNA回转酶抑制剂的潜力。

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来源期刊

Diamond and Related Materials 工程技术-材料科学：综合

CiteScore

6.00

自引率

14.60%

发文量

702

审稿时长

2.1 months

期刊介绍： DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices. The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.