Institute of Chemistry, Universidade Federal Rural do Rio de Janeiro, BR-465 Km 7, 23970-000 Seropédica-RJ, Brazil.
SENAI Innovation Institute for Green Chemistry, Rua Morais e Silva N° 53, Maracanã, 20271030 Rio de Janeiro-RJ, Brazil.
Biomolecules. 2018 Aug 23;8(3):78. doi: 10.3390/biom8030078.
The interaction between the main carrier of endogenous and exogenous compounds in the human bloodstream (human serum albumin, HSA) and a potential anticancer compound (the capsaicin analogue ) was investigated by spectroscopic techniques (circular dichroism, steady-state, time-resolved, and synchronous fluorescence), zeta potential, and computational method (molecular docking). Steady-state and time-resolved fluorescence experiments indicated an association in the ground state between HSA:. The interaction is moderate, spontaneous (Δ° < 0), and entropically driven (Δ° = 0.573 ± 0.069 kJ/molK). This association does not perturb significantly the potential surface of the protein, as well as the secondary structure of the albumin and the microenvironment around tyrosine and tryptophan residues. Competitive binding studies indicated Sudlow's site I as the main protein pocket and molecular docking results suggested hydrogen bonding and hydrophobic interactions as the main binding forces.
采用光谱技术（圆二色性、稳态、时间分辨和同步荧光）、动电电势和计算方法（分子对接）研究了人血液中内源性和外源性化合物的主要载体（人血清白蛋白，HSA）与潜在抗癌化合物（辣椒素类似物）之间的相互作用。稳态和时间分辨荧光实验表明，在基态下 HSA 与 发生了缔合。这种相互作用是中等强度的，自发的（Δ° < 0），并且是熵驱动的（Δ° = 0.573 ± 0.069 kJ/molK）。这种缔合不会显著扰动蛋白质的势能面，也不会显著扰动白蛋白的二级结构以及酪氨酸和色氨酸残基周围的微环境。竞争结合研究表明，Sudlow 的 I 型位点是主要的蛋白质结合口袋，分子对接结果表明氢键和疏水相互作用是主要的结合力。
