Triclosan Adsorption on Chitosan: Computational Study of Molecular Interactions and Potential for Environmental Remediation

Polymers, Год журнала: 2025, Номер 17(4), С. 487 - 487

Опубликована: Фев. 13, 2025

The compound triclosan (TCS) is widely found in personal hygiene products, and when present effluents, it can cause problems to human health, such as endocrine disruption, intestinal problems, liver tumors. A sustainable alternative for the removal of TCS use adsorbent biopolymers, which are low-cost, renewable, biodegradable. One most used biopolymers chitosan (CHT), has excellent adsorptive properties due its functional groups. In this context, work evaluated, through computational simulations, interaction molecule with CHT. frontier molecular orbitals electrostatic potential show that different forms interactions occur, thus, five complexes were shown be stable after optimization interactions. bond lengths ranged from 1.839 Å 3.606 formed mainly by hydrogen bonds H...Cl binding energy (∆EBind) allowed us infer adsorption occurred, ∆EBind < 0, values -4.14 kcal mol-1 -17.74 mol-1. thermodynamic demonstrated process was exothermic two spontaneous: TCS...CHTiii ΔG= -3.14 TCS...CHTiv -2.82 topological parameters revealed almost all between CHT electrostatic, non-covalent analysis confirmed presence van der Waals complexes. Thus, study showed efficient treatment effluents containing emerging contaminant triclosan.

Язык: Английский

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Preparation and antibacterial properties of benzisothiazolinone quaternized chitosan derivatives for sustainable fuel preservation

Carbohydrate Polymers, Год журнала: 2025, Номер 356, С. 123379 - 123379

Опубликована: Фев. 20, 2025

Язык: Английский

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Regulatory effects of different spacer alkyl chains on the in vitro antioxidant and antibacterial activities of chitosan quaternary ammonium/phosphonium salt derivatives

International Journal of Biological Macromolecules, Год журнала: 2025, Номер unknown, С. 142098 - 142098

Опубликована: Март 1, 2025

Язык: Английский

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Harnessing the immunomodulatory potential of chitosan and its derivatives for advanced biomedical applications

International Journal of Biological Macromolecules, Год журнала: 2025, Номер unknown, С. 142055 - 142055

Опубликована: Март 1, 2025

Язык: Английский

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Design and synthesis of novel zwitterionic-quaternary ammonium chitosan derivatives of distinct categories: Strategies for enhancing antibacterial, antioxidant, and biocompatible properties

International Journal of Biological Macromolecules, Год журнала: 2025, Номер unknown, С. 142665 - 142665

Опубликована: Март 1, 2025

Язык: Английский

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Stabilization of chitosan-based nanomedicines in cancer therapy: a review

International Journal of Biological Macromolecules, Год журнала: 2025, Номер unknown, С. 143016 - 143016

Опубликована: Апрель 1, 2025

Язык: Английский

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Application of Chitosan and Its Derivatives in Postharvest Coating Preservation of Fruits

Foods, Год журнала: 2025, Номер 14(8), С. 1318 - 1318

Опубликована: Апрель 11, 2025

Postharvest preservation of fruits is one the key issues in current agriculture and food processing industry. Surface coating treatment, a promising technology for postharvest fruit preservation, has gathered significant attention due to its ability reduce water loss, regulate gas exchange, inhibit respiration, thereby achieving preservation. Among them, chitosan-based wide application prospect superior film-forming capability, high biosecurity, range sources, etc. This review summarizes structural features, physicochemical properties, modification strategies, mechanisms coatings, focusing on their applications storage. Unlike prior works, it highlights advanced modifications (e.g., nanocomposite, multifunctional grafting) that enhance antimicrobial activity, mechanical strength, environmental adaptability. Challenges preservation—such as microbial resistance stability—are analyzed, with solutions proposed via material innovation. The discussion industrial scalability emphasizes chitosan’s biodegradability, cost-effectiveness, alignment sustainable agriculture, while addressing technical bottlenecks. work bridges fundamental research practical use, advancing coatings toward greener, safer, scalable solutions.

Язык: Английский

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Synthesis, characterization and biological activity of schiff bases based on chitosan and acetyl acetophenone and 2-phenyl-2-acetophenone derivatives: Experimental and theoretical approach

Journal of Molecular Structure, Год журнала: 2024, Номер 1326, С. 141079 - 141079

Опубликована: Дек. 11, 2024

Язык: Английский

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