{"title":"三元体系阳离子共聚物(甲基丙烯酸二甲胺乙酯:甲基丙烯酸丁酯)/巯基乙酸掺杂钨酸铜纳米复合材料用于环境修复和病原体控制的分子对接分析","authors":"Abdikani Hussein Mohamed Kadie , Ali Haider , Anum Shahzadi , Anwar Ul-Hamid , Hameed Ullah , Amel Ayari-Akkari , Zernab Mateen , Muhammad Ikram","doi":"10.1016/j.matchemphys.2025.130635","DOIUrl":null,"url":null,"abstract":"<div><div>2 and 4 wt % of cationic copolymer (dimethylaminoethyl methacrylate: butyl methacrylate) designed eudragit (Eud) with a fixed quantity of thioglycolic acid (TGA) doped copper tungstate (CuWO<sub>4</sub>) nanocomposite (NC) were prepared using a co-precipitation approach. A range of characterization techniques was employed to analyze the structural, optical, and compositional characteristics of prepared NC. XRD analysis confirmed the monoclinic and anorthic crystal structure of CuWO<sub>4</sub>, addition of Eud and TGA resulted in increased crystallinity of CuWO<sub>4</sub>. FTIR spectra verified the presence of vibrational modes related to CuWO<sub>4</sub>. The electronic spectra demonstrated an increased absorption window and redshift with Eud and TGA, leading to the reduction in bandgap energy (Eg). FESEM analysis elucidates the flakes and rod-like structures on the surface of CuWO<sub>4</sub> with dopants. 4 wt % Eud/TGA-CuWO<sub>4</sub> revealed a significant reduction of methyl orange (MO) dye in a neutral medium. Furthermore, the bactericidal effectiveness was tested against <em>S. aureus</em>, demonstrating a remarkable inhibition zone (7.35 mm). The mechanism behind the bactericidal action of TGA-CuWO<sub>4</sub>, Eud/TGA-CuWO<sub>4</sub> NC against DNA gyrase <em>S. aureus</em> (Gram + ve) was studied using molecular docking.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"338 ","pages":"Article 130635"},"PeriodicalIF":4.7000,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Ternary system cationic copolymer (dimethylaminoethyl methacrylate: Butyl methacrylate)/thioglycolic acid doped copper tungstate nanocomposite for environmental remediation and pathogen control supported by molecular docking analysis\",\"authors\":\"Abdikani Hussein Mohamed Kadie , Ali Haider , Anum Shahzadi , Anwar Ul-Hamid , Hameed Ullah , Amel Ayari-Akkari , Zernab Mateen , Muhammad Ikram\",\"doi\":\"10.1016/j.matchemphys.2025.130635\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>2 and 4 wt % of cationic copolymer (dimethylaminoethyl methacrylate: butyl methacrylate) designed eudragit (Eud) with a fixed quantity of thioglycolic acid (TGA) doped copper tungstate (CuWO<sub>4</sub>) nanocomposite (NC) were prepared using a co-precipitation approach. A range of characterization techniques was employed to analyze the structural, optical, and compositional characteristics of prepared NC. XRD analysis confirmed the monoclinic and anorthic crystal structure of CuWO<sub>4</sub>, addition of Eud and TGA resulted in increased crystallinity of CuWO<sub>4</sub>. FTIR spectra verified the presence of vibrational modes related to CuWO<sub>4</sub>. The electronic spectra demonstrated an increased absorption window and redshift with Eud and TGA, leading to the reduction in bandgap energy (Eg). FESEM analysis elucidates the flakes and rod-like structures on the surface of CuWO<sub>4</sub> with dopants. 4 wt % Eud/TGA-CuWO<sub>4</sub> revealed a significant reduction of methyl orange (MO) dye in a neutral medium. Furthermore, the bactericidal effectiveness was tested against <em>S. aureus</em>, demonstrating a remarkable inhibition zone (7.35 mm). The mechanism behind the bactericidal action of TGA-CuWO<sub>4</sub>, Eud/TGA-CuWO<sub>4</sub> NC against DNA gyrase <em>S. aureus</em> (Gram + ve) was studied using molecular docking.</div></div>\",\"PeriodicalId\":18227,\"journal\":{\"name\":\"Materials Chemistry and Physics\",\"volume\":\"338 \",\"pages\":\"Article 130635\"},\"PeriodicalIF\":4.7000,\"publicationDate\":\"2025-03-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materials Chemistry and Physics\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0254058425002810\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Chemistry and Physics","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0254058425002810","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Ternary system cationic copolymer (dimethylaminoethyl methacrylate: Butyl methacrylate)/thioglycolic acid doped copper tungstate nanocomposite for environmental remediation and pathogen control supported by molecular docking analysis
2 and 4 wt % of cationic copolymer (dimethylaminoethyl methacrylate: butyl methacrylate) designed eudragit (Eud) with a fixed quantity of thioglycolic acid (TGA) doped copper tungstate (CuWO4) nanocomposite (NC) were prepared using a co-precipitation approach. A range of characterization techniques was employed to analyze the structural, optical, and compositional characteristics of prepared NC. XRD analysis confirmed the monoclinic and anorthic crystal structure of CuWO4, addition of Eud and TGA resulted in increased crystallinity of CuWO4. FTIR spectra verified the presence of vibrational modes related to CuWO4. The electronic spectra demonstrated an increased absorption window and redshift with Eud and TGA, leading to the reduction in bandgap energy (Eg). FESEM analysis elucidates the flakes and rod-like structures on the surface of CuWO4 with dopants. 4 wt % Eud/TGA-CuWO4 revealed a significant reduction of methyl orange (MO) dye in a neutral medium. Furthermore, the bactericidal effectiveness was tested against S. aureus, demonstrating a remarkable inhibition zone (7.35 mm). The mechanism behind the bactericidal action of TGA-CuWO4, Eud/TGA-CuWO4 NC against DNA gyrase S. aureus (Gram + ve) was studied using molecular docking.
期刊介绍:
Materials Chemistry and Physics is devoted to short communications, full-length research papers and feature articles on interrelationships among structure, properties, processing and performance of materials. The Editors welcome manuscripts on thin films, surface and interface science, materials degradation and reliability, metallurgy, semiconductors and optoelectronic materials, fine ceramics, magnetics, superconductors, specialty polymers, nano-materials and composite materials.