6-巯基嘌呤在M@Au12 （M=Au, Ag， Pd和Pt）纳米团簇上吸附的结构、键和电子性质的新认识：理论视角

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-05-31 DOI:10.1016/j.jmgm.2025.109097

Hongjiang Ren , Panpan Wang , Gang Zhu , Liuchang Wang , Gang Wang , Yaping He

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引用次数: 0

摘要

采用B3LYP// 6-311 ++G （d, p）和M06-L//def2-TZVP方法对金属配合物M@Au12-6MP （M = Au, Ag， Pd和Pt）进行了理论研究。分析了材料的电子和能量特性。结果表明，无论在气相和水相中，金属簇6MP-7的四种配合物的稳定性都高于6MP-9。在气相中，Pt@Au12-6MP-7的吸附能最低，为- 1.41eV；在水相中，Pd@Au12-6MP-7的吸附能最低，为- 1.12 eV。电子性质、分子轨道分析、态密度、NBO中的二阶微扰能表明Pt@Au12-6MP-7和Pd@Au12-6MP-7是更好的6MP药物递送的潜在候选者。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

A new insight of structures, bonding and electronic properties for 6-mercaptopurine adsorbed on M@Au12 (M=Au, Ag, Pd and Pt) Nanoclusters: a theoretical perspective

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A new insight of structures, bonding and electronic properties for 6-mercaptopurine adsorbed on M@Au12 (M=Au, Ag, Pd and Pt) Nanoclusters: a theoretical perspective

The metal complexes M@Au₁₂-6MP (M = Au, Ag, Pd and Pt) have been investigated theoretically using B3LYP//6–311++G (d, p) and M06-L//def2-TZVP methods. The electronic and energy properties were analyzed. The results show that either in the gas phase or aqueous phase, the stability of four complexes for the tautomer 6MP-7 with metal clusters is higher than that of 6MP-9. The adsorption energy E_ad including BSSE for Pt@Au₁₂-6MP-7 is the lowest with −1.41eV in the gas phase and that for Pd@Au₁₂-6MP-7 is the lowest with −1.12 eV in the aqueous phase. The electronic property, molecular orbital analysis, density of states, the second order perturbation energy in NBO explicit that Pt@Au₁₂-6MP-7 and Pd@Au₁₂-6MP-7 are better potential candidate for 6 MP drug delivery.

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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.