In-silico optimization of resveratrol interaction with nano-borophene: A DFT-guided study of supramolecular artistry

IF 2.6 4区生物学 Q2 BIOLOGY Computational Biology and Chemistry Pub Date : 2024-08-22 DOI:10.1016/j.compbiolchem.2024.108179

Maroof Ahmad Khan , Mubashar Ilyas , Shehwas Kalsoom , Muhammad Abbas , Hafiz Muhammad Zohaib , Mudassar Ilyas , Faryal Nazar Balouch , Mohsin Rasheed , Javed Iqbal

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Abstract

In this study, the potential of borophene (BOR) as a drug delivery system for resveratrol (RVT) was explored to evaluate its efficacy in cancer treatment. The excited, electronic, and geometric states of RVT, BOR, and the borophene-adsorbed resveratrol complex (BOR@RVT) were calculated to assess BOR's suitability as a drug carrier. Noncovalent interaction (NCI) plots indicated a weak force of attraction between BOR and RVT, which facilitates the offloading of RVT at the target site. Frontier molecular orbital (FMO) analysis showed that during electron excitation from Highest Occupied Molecular Orbital (HOMO) to Lowest Unoccupied Molecular Orbital (LUMO), charge transfer occurs from RVT to BOR. This was further confirmed by charge decomposition analysis (CDA). Calculations for the excited state of BOR@RVT revealed a red shift in the maximum absorption wavelength (λmax), indicating a photoinduced electron transfer (PET) process across various excited states. PET analysis demonstrated fluorescence quenching due to this interaction. Our findings suggest that BOR holds significant potential as a drug delivery vehicle for cancer treatment, offering a promising platform for the development of advanced drug delivery systems.

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白藜芦醇与纳米硼吩间相互作用的硅内优化：DFT 引导的超分子艺术研究

本研究探讨了硼吩（BOR）作为白藜芦醇（RVT）给药系统的潜力，以评估其在癌症治疗中的疗效。研究人员计算了白藜芦醇、硼烷和硼烷吸附白藜芦醇复合物（BOR@RVT）的激发态、电子态和几何态，以评估硼烷作为药物载体的适用性。非共价相互作用（NCI）图表明，硼铼与白藜芦醇之间存在微弱的吸引力，这有利于白藜芦醇在目标部位的卸载。前沿分子轨道（FMO）分析表明，在电子从最高占位分子轨道（HOMO）激发到最低未占位分子轨道（LUMO）的过程中，电荷会从 RVT 转移到 BOR。电荷分解分析（CDA）进一步证实了这一点。对 BOR@RVT 激发态的计算表明，最大吸收波长（λmax）发生了红移，这表明在各种激发态之间存在光诱导电子转移（PET）过程。PET 分析表明这种相互作用导致了荧光淬灭。我们的研究结果表明，BOR 作为一种治疗癌症的给药载体具有巨大的潜力，为开发先进的给药系统提供了一个前景广阔的平台。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational Biology and Chemistry 生物-计算机：跨学科应用

CiteScore

6.10

自引率

3.20%

发文量

142

审稿时长

24 days

期刊介绍： Computational Biology and Chemistry publishes original research papers and review articles in all areas of computational life sciences. High quality research contributions with a major computational component in the areas of nucleic acid and protein sequence research, molecular evolution, molecular genetics (functional genomics and proteomics), theory and practice of either biology-specific or chemical-biology-specific modeling, and structural biology of nucleic acids and proteins are particularly welcome. Exceptionally high quality research work in bioinformatics, systems biology, ecology, computational pharmacology, metabolism, biomedical engineering, epidemiology, and statistical genetics will also be considered. Given their inherent uncertainty, protein modeling and molecular docking studies should be thoroughly validated. In the absence of experimental results for validation, the use of molecular dynamics simulations along with detailed free energy calculations, for example, should be used as complementary techniques to support the major conclusions. Submissions of premature modeling exercises without additional biological insights will not be considered. Review articles will generally be commissioned by the editors and should not be submitted to the journal without explicit invitation. However prospective authors are welcome to send a brief (one to three pages) synopsis, which will be evaluated by the editors.