Study of the binding mechanism between aptamer GO18-T-d and gonyautoxin 1/4 by molecular simulation

Shunxiang Gao; Bo Hu; Xin Zheng; Dejing Liu; Mingjuan Sun; Jiaxiang Qin; Hao Zhou; Binghua Jiao; Lianghua Wang

doi:10.1039/c6cp00777e

Study of the binding mechanism between aptamer GO18-T-d and gonyautoxin 1/4 by molecular simulation

Phys Chem Chem Phys. 2016 Aug 24;18(34):23458-61. doi: 10.1039/c6cp00777e.

Authors

Shunxiang Gao¹, Bo Hu², Xin Zheng³, Dejing Liu¹, Mingjuan Sun¹, Jiaxiang Qin⁴, Hao Zhou⁵, Binghua Jiao², Lianghua Wang¹

Affiliations

¹ Department of Biochemistry and Molecular Biology, College of Basic Medical Sciences, Second Military Medical University, Shanghai 200433, China. bhjiao@smmu.edu.cn lhwang@smmu.edu.cn.
² Department of Biochemistry and Molecular Biology, College of Basic Medical Sciences, Second Military Medical University, Shanghai 200433, China. bhjiao@smmu.edu.cn lhwang@smmu.edu.cn and Marine Biological Institute, College of Marine Military Medicine, Second Military Medical University, Shanghai 200433, China.
³ Department of Laboratory Diagnosis, Changhai Hospital, Second Military Medical University, Shanghai 200433, China.
⁴ Chengdu FenDi Technology Co., Ltd, Chengdu 610041, China.
⁵ Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Food and Environment, Dalian University of Technology, Panjin 124221, China.

PMID: 27118106
DOI: 10.1039/c6cp00777e

Abstract

GTX1/4 can induce the formation of an antiparallel G-quadruplex structure in aptamer GO18-T-d and combine steadily in the groove at the top of the G-quadruplex structure. The complex structures and special induced fit mechanism between aptamer and small molecules provide a reference for aptamer development in molecular diagnostics and therapeutic application.