Quantification of Electrostatic Molecular Binding Model Using the Water Proton Signal
Chongxue Bie1,2,3, Yang Zhou1,2,4, Peter C. M. van Zijl1,2, Jiadi Xu1,2, Chao Zou4, and Nirbhay N. Yadav1,2
1F.M. Kirby Research Center for Functional Brain Imaging, Kennedy Krieger Institute, Baltimore, MD, United States, 2The Russell H. Morgan Department of Radiology, The Johns Hopkins University School of Medicine, Baltimore, MD, United States, 3Department of Information Science and Technology, Northwest University, Xi'an, China, 4Key Laboratory for Magnetic Resonance and Multimodality Imaging of Guangdong Province, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, ShenZhen, China
Saturation transfer MRI has previously been used to probe molecular binding interactions with signal enhancement via the water signal (IMMOBILISE approach). Here, we detailed the relayed nuclear Overhauser effect (rNOE) based mechanisms of this signal enhancement by a four-pool magnetization transfer model, verified the model both using simulations and experimentally (using small charged molecules: arginine, choline, and acetyl-choline). The analytical model can be used to quantify molecular binding affinity, i.e., the dissociation constant (KD). The characterization of the transient binding of small natural substrates paves a pathway towards the detection of receptor-substrate binding in vivo using MRI.
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