Thiazole modified covalent triazine framework as carcinogenic metabolites adsorbent: A DFT insight

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-03-10 DOI:10.1016/j.jmgm.2025.109009

Hasher Irshad , Muhammad Abdullah Azhar , Katrine Qvortrup

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Abstract

The potential of a novel thiazole-modified covalent triazine framework (S-CTF) as surface for the adsorption and sensing of the carcinogenic metabolites acrylamide (AM), 2-amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MEIQX), 2-amino-1-methyl-6-phenylimidazole[4,5-f]pyridine (PhlP) and 3-amino-1,4-dimethyl-5H-pyrido[4,3-b]indole (Trp-P-1) is explored. The selectivity, sensitivity, and adsorption properties of the S-CTF surface are investigated through noncovalent interaction (NCI), quantum theory of atoms in molecules (QTAIM) and symmetry adapted perturbation theory (SAPT0) analyses. All the analytes were found to be physiosorbed on the surface of the sensor with the following strength of interaction: MEIQX@S-CTF = PhlP@S-CTF > Trp-P-1@S-CTF > AM@S-CTF. Evaluation of the electronic properties was done by natural bond orbital (NBO), electron density difference (EDD), frontier molecular orbital (FMO) and density of states (DOS) analyses. Through SAPT0 analysis, MEIQX@S-CTF has shown to have the highest E_SAPT0 energy data (−24.58 kcal/mol) whereas FMO analysis reveals that the S-CTF surface shows the highest sensing power for Trp-P-1 among all analytes.

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噻唑修饰的共价三嗪框架作为致癌代谢物吸附剂：一个DFT的见解

探讨了一种新型噻唑修饰的共价三嗪框架（S-CTF）作为致癌代谢物丙烯酰胺（AM）、2-氨基-3,8-二甲基咪唑-[4,5-f]喹诺啉（MEIQX）、2-氨基-1-甲基-6-苯咪唑[4,5-f]吡啶（PhlP）和3-氨基-1,4-二甲基- 5h -吡啶[4,3-b]吲哚（Trp-P-1）的表面吸附和传感的潜力。通过非共价相互作用（NCI）、分子原子量子理论（QTAIM）和对称自适应摄动理论（SAPT0）分析了S-CTF表面的选择性、灵敏度和吸附性能。所有的分析物都被物理吸附在传感器表面，其相互作用强度如下：MEIQX@S-CTF = PhlP@S-CTF >；Trp-P-1@S-CTF祝辞AM@S-CTF。通过自然键轨道（NBO）、电子密度差（EDD）、前沿分子轨道（FMO）和态密度（DOS）分析对其电子性能进行了评价。通过SAPT0分析，MEIQX@S-CTF具有最高的ESAPT0能量数据（−24.58 kcal/mol），而FMO分析显示S-CTF表面对Trp-P-1的传感能力在所有分析物中最高。

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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.