A comparative DFT study of drug delivery system based on Pt-doped and Au-modified MoS2 nanosheets for β-lapachone drug

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2024-09-30 DOI:10.1007/s11224-024-02386-2

Farag M. A. Altalbawy, Kamil K. Atiyah Altameemi, Suhas Ballal, Mekha Monsi, Chakshu Walia, G. V. Siva Prasad, Mustafa Jassim Al-saray, Salima B. Alsaadi, Zuhair I. Al-Mashhadani, Ahmed Mohsin Alsayah

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引用次数: 0

Abstract

This study analyzed the interaction of β-lapachone (C₁₅H₁₄O₃) drug onto the pristine, Pt-doped, and Au-modified MoS₂ nanosheets using density functional theory (DFT). Pristine MoS₂ was found not to be strongly connected to the β-lapachone molecule and thus was not conductive to propose promising drug sensing system. The thermodynamic stability of both Pt-doped and Au-modified MoS₂ nanosheets was described using the calculated negative formation energies. On the other hand, Pt-doped and Au-modified MoS₂ exhibited higher binding energy and strength towards β-lapachone drugs. Pt-doped MoS₂ showed stronger interaction with β-lapachone drugs than Au-modified MoS₂ thanks to stronger orbital interactions and adsorption capacity. Both Pt-doped and Au-modified MoS₂ systems exposed semiconductor character based on band structure analysis. The charge density difference diagrams show the great accumulation of charge densities on the adsorbed β-lapachone drug. Due to the better conductivity, the drug carrier ability of the Au-modified and Pt-doped MoS₂ substrates are improved over the intrinsic MoS₂. The significant overlaps in the PDOS plots of Pt and O atoms indicate sufficient hybridization between them to form chemical bonds. The addition of noble metals such as Au and Pt may suggest a promising MoS₂-based biosensor towards adsorption and detection of β-lapachone drugs for the design of effective drug delivery systems.

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来源期刊

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.