Md Kalimuddin Mandal, Mukti Mohammad, Nasima Yasmin, Harun Al Rasid Gazi, Md Maidul Islam
{"title":"Molecular insights into rhodamine dye binding with natural okra mucilage.","authors":"Md Kalimuddin Mandal, Mukti Mohammad, Nasima Yasmin, Harun Al Rasid Gazi, Md Maidul Islam","doi":"10.1080/15226514.2026.2748271","DOIUrl":null,"url":null,"abstract":"<p><p>The interactions of four rhodamine derivatives-Rhodamine B (RB), Rose Bengal (RS), Rhodamine 101 (R101), and Nile Blue (NB)-with okra (<i>Hibiscus esculentus</i>) mucilage were systematically explored to uncover their binding mechanism and structure-affinity relationships. All dyes display strong binding (K ∼10<sup>5</sup> M<sup>-1</sup>), following the order NB > R101 > RB > RS, underscoring the critical role of molecular structure in governing affinity. Thermodynamic parameters reveal a cooperative driving force, with exothermic enthalpy (ΔH = -0.99 to -5.91 kcal·mol<sup>-1</sup>) and favorable entropy contributions (ΔS = 5.57-20.88 cal·mol<sup>-1</sup>·K<sup>-1</sup>), indicating synergistic non-covalent interactions. Molecular docking not only validates the experimental observations but also provides detailed structural insights into the binding modes, highlighting key interaction sites responsible for enhanced affinity.</p>","PeriodicalId":14235,"journal":{"name":"International Journal of Phytoremediation","volume":" ","pages":"1-9"},"PeriodicalIF":3.1000,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Phytoremediation","FirstCategoryId":"93","ListUrlMain":"https://doi.org/10.1080/15226514.2026.2748271","RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENVIRONMENTAL SCIENCES","Score":null,"Total":0}
引用次数: 0
Abstract
The interactions of four rhodamine derivatives-Rhodamine B (RB), Rose Bengal (RS), Rhodamine 101 (R101), and Nile Blue (NB)-with okra (Hibiscus esculentus) mucilage were systematically explored to uncover their binding mechanism and structure-affinity relationships. All dyes display strong binding (K ∼105 M-1), following the order NB > R101 > RB > RS, underscoring the critical role of molecular structure in governing affinity. Thermodynamic parameters reveal a cooperative driving force, with exothermic enthalpy (ΔH = -0.99 to -5.91 kcal·mol-1) and favorable entropy contributions (ΔS = 5.57-20.88 cal·mol-1·K-1), indicating synergistic non-covalent interactions. Molecular docking not only validates the experimental observations but also provides detailed structural insights into the binding modes, highlighting key interaction sites responsible for enhanced affinity.
期刊介绍：
The International Journal of Phytoremediation (IJP) is the first journal devoted to the publication of laboratory and field research describing the use of plant systems to solve environmental problems by enabling the remediation of soil, water, and air quality and by restoring ecosystem services in managed landscapes. Traditional phytoremediation has largely focused on soil and groundwater clean-up of hazardous contaminants. Phytotechnology expands this umbrella to include many of the natural resource management challenges we face in cities, on farms, and other landscapes more integrated with daily public activities. Wetlands that treat wastewater, rain gardens that treat stormwater, poplar tree plantings that contain pollutants, urban tree canopies that treat air pollution, and specialized plants that treat decommissioned mine sites are just a few examples of phytotechnologies.
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