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.

中文翻译：

---

聚氨基多羧酸配体与人血清白蛋白结合的相互作用的计算预测和药代动力学研究

人血清白蛋白（HSA）是血液中可用的最丰富的血浆蛋白之一，负责在其两个主要结合位点（位点1和位点2）运输脂肪酸，药物和代谢物。药物分子与HSA的相互作用在科学，化学和临床医学领域非常重要且引人注目，因为它会影响治疗过程中的药物稳定性和毒性。因此，需要详细研究HSA与药物的相互作用，以了解药物的药效学和药代动力学特征。可以通过研究HSA结合来设计具有有效药理特性的药物分子，所述HSA结合物可长时间作用并最终影响药物分子的ADMET（吸收，分布，代谢，排泄和毒性）特性。在本工作中，进行了计算研究，包括结合分析以及聚氨基多羧酸配体与HSA的相互作用研究。的在计算机芯片上分析已经在HSA药物结合位点，位点1和位点2被执行，通过对接研究，素-MM-GBSA分析（分子力学能量具有广义Born和表面积连续溶剂化），并用ADMET描述符多重线性回归分析对各个分子的log K _HSA的定量估计 。这些描述符描述了这些for基MRI试剂（GBCA）的相关药代动力学和药效学。最后，完整的图片和相关性介绍了选择用于磁共振和基于镧系元素离子的光学成像探针的载体的主要方面。