Assessment of dynamic removal mechanism of non-steroidal anti-inflammatory biomolecules in the aqueous environments by a novel covalent organic framework

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-03-04 DOI:10.1016/j.jmgm.2025.109006

Saeed Pourmand , Sara Zareei , Mohammad Pourmand , Sima Majidi , Hamid Erfan-Niya

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引用次数: 0

Abstract

Covalent Organic Frameworks (COFs) are a new class of highly porous crystalline substances which have demonstrated excellent potential as novel adsorbents for efficient depollution of pharmaceutical compounds from wastewater. Herein, the molecular mechanism involved in the removal process of non-steroidal anti-inflammatory drug residues, Ibuprofen (IBP) and Naproxen (NPX), from polluted water by an emerging novel COF functionalized with vinyl groups (COF-V), is evaluated through molecular dynamics (MD) simulations under various external electric fields (EFs). MD analyses show that COF-V is efficient in drug loading capacity of % 100 with total interaction energy value of −519.66 and −415.21 kJ/mol for NPX and IBP in single-component systems. In addition, both drug molecules can be simultaneously and efficiently removed in NPX/IBP/COF-V binary system. The van der Waals (vdW) potential is the primary force during the removal mechanism of drug residues. The efficacy of removing biomolecules from wastewater using COF-V substrate is reduced as the strength of EF is intensified in such a way an enhancement of solvent-accessible surface area (SASA) value of the adsorbent and the decreasing of Drug/COF-V contact area are found. The changes in the interaction energy and the RDF patterns are well in agreement with the adsorption mechanism observed in the presence of EFs. This work highlights using of COF as an effective adsorbent for removing pollutant from aqueous solution.

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.