Abstract

A Protein Data Bank study was conducted to check the role of C-halogen(X)…pi interactions (X = F, Cl, Br, I) in nucleic acids. The presence of halogens can be attributed to not only the modified residues of the nucleic acid but also the ones associated with the ligand. The study reports the presence of bromine amongst modified residues of the nucleic acid being the maximum than any other halogens. It is important to consider these interactions as they seem to be responsible for increasing the affinity of the ligand to the biomolecule concerned. The role of halogen-pi interactions becomes important to be assessed in order to design halogenated ligands that will certainly be more effective in increasing the binding of the corresponding ligand to the target nucleic acid. The study attempts at listing the halogens that are prominent in the existing nucleic acid and ligand interactions which are deposited in the PDB. Inter-atomic interactions based on C-X…pi were analyzed to be found in several PDB IDs and similar ligand halogenation can be carried out to effectively increase binding affinity of halogenated ligands to nucleic acid based targets in case of several diseases.

Graphic abstract

SYNOPSIS A comprehensive analysis of C-halogen…pi interaction (C-X…pi) among available nucleic acid structures in RCSB PDB has been presented pointing to their application in ligand modification to improve interaction with biomolecules. Existing structures point to the presence of these non-bonded interactions in several diseases.

中文翻译：

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核酸中的C-卤素... pi相互作用：数据库研究

摘要

进行了蛋白质数据库研究，以检查C-卤素（X）…pi相互作用（X = F，Cl，Br，I）在核酸中的作用。卤素的存在不仅可以归因于核酸的修饰残基，而且还可以归因于与配体相关的残基。该研究报告说，在核酸的修饰残基中，溴的存在比其他任何卤素都多。考虑这些相互作用很重要，因为它们似乎负责增加配体对有关生物分子的亲和力。为了设计卤化的配体，卤素-π相互作用的作用变得很重要，以设计出肯定会更有效地增加相应配体与靶核酸的结合的卤代配体。该研究试图列出存在于PDB中的现有核酸和配体相互作用中突出的卤素。分析发现，在几种PDB ID中发现了基于CX…pi的原子间相互作用，可以进行相似的配体卤化，以有效地提高卤代配体对基于核酸的靶标的结合亲和力，以防发生多种疾病。

图形摘要

内容提要全面分析了RCSB PDB中可用的核酸结构之间的C-卤素... pi相互作用（CX ... pi），指出了它们在配体修饰中的应用，以改善与生物分子的相互作用。现有的结构指出了在几种疾病中这些非结合相互作用的存在。