Theoretical prediction of nanomolar and sequence-selective binding of synthetic supramolecular cucurbit[7]uril to N-terminal Leu-containing tripeptides-Reference-Cited by-同舟云学术

Theoretical prediction of nanomolar and sequence-selective binding of synthetic supramolecular cucurbit[7]uril to N-terminal Leu-containing tripeptides

Published:2023 Issue:11 Volume:25 Page:7893-7900
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhao Ying¹,Li Fei²,Ma Fenfen³,Zhi Junge¹,Wu Guanglu²^ORCID,Zheng Xiaoyan¹⁴^ORCID

Affiliation:

1. Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electro-photonic Conversion Materials, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China

2. State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin University, Changchun, 130012, China

3. GuSu Laboratory of Materials, Suzhou 215123, Jiangsu, China

4. Guangdong Provincial Key Laboratory of Luminescence from Molecular Aggregates (South China University of Technology), Guangzhou 510640, China

Abstract

This study aims to investigate the molecular recognition of cucurbit[7]uril to 17 designed N-terminal Leu-containing tripeptides in aqueous medium by molecular dynamics simulation and screen out tripeptides with high binding affinity.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Beijing Municipality

Guangdong Provincial Key Laboratory of Luminescence from Molecular Aggregates, South China University of Technology

National Key Research and Development Program of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP03818H

Reference50 articles.