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首页> 外文期刊>European Journal of Chemistry >Molecular mechanistic vision on binding interaction of triptan drug, a serotonin (5-HT1) agonist with human serum albumin through multispectral and computational assessments
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Molecular mechanistic vision on binding interaction of triptan drug, a serotonin (5-HT1) agonist with human serum albumin through multispectral and computational assessments

机译：通过多光谱和计算评估对人血清白蛋白的曲坦蛋白药物，血清素（5-HT1）激动剂的结合相互作用的分子机制视觉

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摘要

The triptan drug such as eletriptan in combination with hydrochloride (ETP) is a 5-HT1 receptor agonist used to treat the migraine headache. Human serum albumin (HSA), the fundamental serum protein, executes various functions, that includes transporting and binding of many ligands. HSA binding interaction with ETP is elucidated from molecular docking in composite with fluorescence (emission, 3D and synchronous), UV-vis and FT-IR spectroscopy at 296, 304 and 312 K (pH = 7.40). ETP after interaction modified the HSA secondary structure and its micro-environments. Energy transfer and thermodynamic parameters were evaluated. Various quenching and binding constants were computed for formed ETP-HSA complex. The dominant interactive forces for ETP and HSA binding are hydrogen bonds join up with van der Waals extentpossibly at site III (IB). The presence of Ca~(2+), Co~(2+), Na~+, Mg~(2+) and Fe~(3+) ions significantly affected binding ability of ETP towards HSA. The essentialness of this investigation is beneficial in life sciences, medicinal chemistry, pharmaceutical industry and clinical medicine.
机译：曲坦药物如Eletriptan与盐酸盐（ETP）组合是一种5-HT1受体激动剂，用于治疗偏头痛性头痛。人血清白蛋白（HSA），基本血清蛋白，执行各种功能，包括许多配体的运输和结合。 HSA与ETP的结合相互作用在296,304和312K（pH = 7.40）中，通过荧光（发射，3D和同步），UV-VI和FT-IR光谱法从复合材料中的分子对接。交互后ETP修改了HSA二级结构及其微环境。评估能量转移和热力学参数。为形成的ETP-HSA复合物计算了各种猝灭和结合常数。 ETP和HSA结合的主导互动力是氢键在现场III（IB）的范围内与van der WaaS一起加入。 Ca〜（2+），Co〜（2+），Na +，Mg〜（2+）和Fe〜（3+）离子的存在显着影响ETP朝向HSA的结合能力。该调查的本质上是有益的生命科学，药物化学，制药工业和临床医学。

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