Quantitative prediction model for affinity of drug-target interactions based on molecular vibrations and overall system of ligand-receptor

IF 0.9 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Journal of Optoelectronic and Biomedical Materials Pub Date : 2023-01-01 DOI:10.15251/jobm.2023.153.103
Z. Zheng, Yang Liu, Y. Pei, J. Zhang, Z. W. Wang, H. Wei, Z. G. Wu, J. Li
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Abstract

Herein, surface-enhanced Raman scattering (SERS) and ultraviolet visible absorption spectrum in combination with fluorescence spectroscopy were jointly explored to investigate the binding interaction between Enrofloxacin (EFLX) with Bovine serum albumin (BSA) at a physiological condition. A facile SERS substrate based on the self-assembly of colloid silver on the modified TiN-Ag surface was obtained, an advanced SERS analysis method basing on this as-prepared substrate was established for sensitive and rapid detection of enrofloxacin, the most enhanced mode was that with certain motions perpendicular to the metal surface. In addition, the fluorescence and ultraviolet spectrum were allowed to found that enrofloxacin may bind to BSA site I via the carboxyl group with strong binding power.
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基于分子振动和配体-受体整体系统的药物-靶标相互作用亲和力定量预测模型
本文采用表面增强拉曼散射(SERS)和紫外可见吸收光谱结合荧光光谱,研究生理条件下恩诺沙星(EFLX)与牛血清白蛋白(BSA)的结合相互作用。制备了一种基于胶体银在改性TiN-Ag表面自组装的简易SERS衬底,建立了一种基于该衬底的先进的SERS分析方法,用于灵敏、快速地检测恩诺沙星,其中增强效果最好的是垂直于金属表面的一定运动模式。此外,通过荧光和紫外光谱发现,恩诺沙星可能通过羧基与BSA位点I结合,具有很强的结合力。
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来源期刊
Journal of Optoelectronic and Biomedical Materials
Journal of Optoelectronic and Biomedical Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-
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