Khan Maroof Ahmad, Ilyas Mubashar, Kalsoom Shehwas, Abbas Muhammad, Zohaib Hafiz Muhammad, Ilyas Mudassar, Balouch Faryal Nazar, Rasheed Mohsin, Iqbal Javed
State Key Laboratory of Marine Resource Utilization in South China Sea, Hainan University, Haikou 570228, China.
Key Laboratory of Clusters Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China.
Comput Biol Chem. 2024 Oct;112:108179. doi: 10.1016/j.compbiolchem.2024.108179. Epub 2024 Aug 22.
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.
在本研究中，探索了硼烯（BOR）作为白藜芦醇（RVT）药物递送系统的潜力，以评估其在癌症治疗中的疗效。计算了RVT、BOR以及硼烯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BOR作为药物载体的适用性。非共价相互作用（NCI）图表明BOR与RVT之间存在弱吸引力，这有利于RVT在靶位点的卸载。前线分子轨道（FMO）分析表明，在从最高占据分子轨道（HOMO）到最低未占据分子轨道（LUMO）的电子激发过程中，电荷从RVT转移到BOR。电荷分解分析（CDA）进一步证实了这一点。对BOR@RVT激发态的计算显示最大吸收波长（λmax）发生红移，表明在各种激发态上发生了光诱导电子转移（PET）过程。PET分析表明由于这种相互作用导致荧光猝灭。我们的研究结果表明，BOR作为癌症治疗的药物递送载体具有巨大潜力，为先进药物递送系统的开发提供了一个有前景的平台。
