4-甲氧基-N-(4-(3-吗啉基丙氧基)苯基)-3-(4-(吡啶-3-基)嘧啶-2-基氨基)苯甲酰胺与人血清白蛋白的相互作用研究

应用分子对接模拟技术结合荧光猝灭法、同步荧光法、三维荧光法和紫外-可见光谱法,模拟生理条件(p H 7.4),在298 K和310 K温度下,研究了人血清白蛋白(HSA)与4-甲氧基-N-(4-(3-吗啉基丙氧基)苯基)-3-(4-(吡啶-3-基)嘧啶-2-基氨基)苯甲酰胺(1z)之间的相互作用。发现1z的加入引起了HSA内源荧光的静态猝灭,蛋白构象发生改变。理论研究与实验结果相结合研究了蛋白与药物的作用机理,从而为进一步寻找治疗慢性粒细胞白血病的药物小分子提供了实验依据。

Molecular Modeling and Spectroscopic Studies on Interaction of 4-Methoxy-N-[4-(3-morpholin-4-yl-propoxy)-phenyl]-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzamide with Human Serum Albumin

Combined with molecular docking model,quenching fluorescence,synchronous fluorescence,tridimensional fluorescence and UV-Vis absorption spectroscopy were applied to investigate the interactions of 4-methoxy-N-4-(3-morpholin-4-yl-propoxy)-phenyl]-3-(4-pyridin-3-yl-pyrimidin2-ylamino)-benzamide(1z) and human serum albumin (HSA) under simulative physiological conditions(pH 7.4) at the temperature of 298 K and 310 K,and the interaction mechanism was studied.The results showed that the quenching of 1 z to HSA is probably a static process,and the conformation of HSA altered with the addition of 1 z.The combination of theoretical research and experimental result provides a basis for studying the action mechanism of protein with drug,which further provides a certain experimental basis for study of small molecules of drugs in treatment of chronic myeloid leukemia.