数字农科院2.0

CIPDB: A biological structure databank for studying cation and π interactions

文献类型： 外文期刊

作者： Jing Fang Yang;Fan Wang;Meng Yao Wang;Di Wang;Zhong Shi Zhou;Ge Fei Hao;Qing X. Li;Guang Fu Yang

作者机构：

关键词： biological;cation-π;dataset;drug;function;noncovalent interaction;pesticide;structure

期刊名称： Drug Discovery Today

ISSN： 1359-6446

年卷期： 2023 年 28 卷 5 期

页码：

收录情况： SCIE（2023版）

摘要： As major forces for modulating protein folding and molecular recognition, cation and π interactions are extensively identified in protein structures. They are even more competitive than hydrogen bonds in molecular recognition, thus, are vital in numerous biological processes. In this review, we introduce the methods for the identification and quantification of cation and π interactions, provide insights into the characteristics of cation and π interactions in the natural state, and reveal their biological function together with our developed database (Cation and π Interaction in Protein Data Bank; CIPDB; http://chemyang.ccnu.edu.cn/ccb/database/CIPDB). This review lays the foundation for the in-depth study of cation and π interactions and will guide the use of molecular design for drug discovery.

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