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首页> 外文期刊>New Journal of Chemistry >Computational prediction of interaction and pharmacokinetics profile study for polyamino-polycarboxylic ligands on binding with human serum albumin
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Computational prediction of interaction and pharmacokinetics profile study for polyamino-polycarboxylic ligands on binding with human serum albumin

机译：聚氨基 - 多羧酸配体与人血清白蛋白结合的聚氨基 - 多羧酸配体的互动和药代动力学谱研究的计算预测

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摘要

Human serum albumin (HSA) is one of the most abundant plasma proteins available in blood and responsible for transport of fatty acids, drugs and metabolites at its two primary binding sites (site 1 and site 2). The interaction of drug molecules with HSA is important and attention-grabbing in the field of science, chemistry and clinical medicine since it affects drug stability and toxicity during therapeutic processes. Hence, the detailed investigation of HSA-drug interactions is required to understand the pharmacodynamics and pharmacokinetics profile of a drug. A drug molecule with effective pharmacological properties can be designed by studying the HSA binding, which acts as a reservoir for a long duration of action and ultimately affects the ADMET (absorption, distribution, metabolism, excretion and toxicity) properties of the drug molecules. Here in the present work a computational investigation including a binding analysis and interaction study of polyamino-polycarboxylic ligands with HSA was conducted. The in silico analysis has been implemented at HSA drug binding sites, site 1 and site 2, via docking studies, prime-MM-GBSA analysis (molecular mechanics energies with generalized Born and surface area continuum solvation), and multiple linear regression analysis with ADMET descriptors and quantitative estimation of log K-HSA for the respective molecules. These descriptors described the relevant pharmacokinetics and pharmacodynamics of these ligands for gadolinium-based MRI agents (GBCA). Finally, a complete picture and correlation tell about the primary aspect for the selection of vehicles for magnetic resonance and lanthanide ion-based optical imaging probes.
机译：人血清白蛋白（HSA）是血液中最丰富的血浆蛋白质之一，负责在其两个主要结合位点（位点1和部位2）的脂肪酸，药物和代谢物运输。药物分子与HSA的相互作用是科学，化学和临床医学领域的重要和关注，因为它会影响治疗过程中的药物稳定性和毒性。因此，需要了解HSA-药物相互作用的详细研究，以了解药物的药效学和药代动力学概况。通过研究HSA结合可以设计具有有效药理学特性的药物分子，其用作储层的持续时间长，并且最终影响药物分子的备注（吸收，分布，代谢，排泄和毒性）性质。在本文中，进行了计算研究，包括具有HSA的聚氨基 - 多元羧酸配体的结合分析和相互作用研究。通过对接研究，Prime-MM-GBSA分析（具有广义出生和表面积连续溶解化的分子机械能）和具有备注的多元线性回归分析，已经在HSA药物结合位点，位点和部位2中实施了Silico分析。针对各分子对数k-HSA的描述符和定量估计。这些描述符描述了这些配体的相关药代动力学和药效学，用于基于钆的MRI试剂（GBCA）。最后，完整的图像和相关讲述了用于选择磁共振和基于镧系离子的光学成像探针的车辆的主要方面。

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  • 来源
    《New Journal of Chemistry》 |2020年第7期|共12页
  • 作者

    Chadha Nidhi; Singh Dushyant; Milton Marilyn D.; Mishra Gauri; Daniel Joseph; Mishra Anil K.; Tiwari Anjani K.;

  • 作者单位

    Inst Nucl Med &

    Allied Sci Div Cyclotron &

    Radiopharmaceut Sci Brig SK Mazumdar Rd Delhi 110054 India;

    CSJM Univ Dept Chem Christ Church PG Coll Kanpur Uttar Pradesh India;

    Univ Delhi Dept Chem Delhi 110007 India;

    Univ Delhi Swami Shraddhanand Coll Dept Zool Delhi 110036 India;

    CSJM Univ Dept Chem Christ Church PG Coll Kanpur Uttar Pradesh India;

    Inst Nucl Med &

    Allied Sci Div Cyclotron &

    Radiopharmaceut Sci Brig SK Mazumdar Rd Delhi 110054 India;

    Inst Nucl Med &

    Allied Sci Div Cyclotron &

    Radiopharmaceut Sci Brig SK Mazumdar Rd Delhi 110054 India;

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