硼示踪药物 UTX-51 衍生物与牛血清白蛋白的分子相互作用：应用于热中子辐照破坏 AGEs 的分析模型。

Molecular Interaction Between Boron Tracedrug UTX-51 Derivatives and Bovine Serum Albumin: Application to an Analytical Model of AGEs Destruction by Thermal Neutron Irradiation.

机构信息

Graduate School of Pharmaceutical Sciences, Suzuka University of Medical Science, Suzuka, Japan;

Department of Bioengineering, Division of Bioscience and Bioindustry, Graduate School of Technology, Industrial and Social Sciences, Tokushima University Graduate School, Tokushima, Japan.

出版信息

Anticancer Res. 2022 Aug;42(8):4017-4023. doi: 10.21873/anticanres.15898.

DOI:10.21873/anticanres.15898

PMID:35896254

Abstract

BACKGROUND/AIM: Boron tracedrugs possess global molecular tracking abilities and localized destructive power. We investigated the molecular properties of synthesized boron tracedrugs, including UTX-51, and their interactions with the advanced glycation end-product (AGE)-related protein bovine serum albumin (BSA).

MATERIALS AND METHODS

A conformational analysis of the compounds used in the present study was performed using CAChe (Fujitsu Inc., Tokyo, Japan) and the degree of stereo-hydrophobicity of the conformers obtained was verified using Mopac (Fujitsu Inc.). The interactive properties of global minimum conformers of the derivatives tested with BSA were assessed using Molegro Virtual Docker (CLC bio., Aarhus, Denmark).

RESULTS

Among the compounds investigated, UTX-51 was confirmed to interact with BSA based on the formation of hydrogen bonds between BSA and UTX-51.

CONCLUSION

UTX-51 is a promising boron tracedrug and can be used as the lead structure for developing a therapeutic agent for AGE-related diseases, including cancer.

摘要

背景/目的：硼示踪剂具有全局分子跟踪能力和局部破坏能力。我们研究了合成的硼示踪剂，包括 UTX-51 的分子特性，以及它们与晚期糖基化终产物（AGE）相关蛋白牛血清白蛋白（BSA）的相互作用。