Voltage-gated sodium (Nav) channels constitute a prime target for drug design and discovery, given their implication in various diseases such as epilepsy, migraine and ataxia to name a few. In this regard, performing morphological analysis is a crucial step in comprehensively understanding their biological function and mechanism, as well as in uncovering subtle details of their mechanism that may be elusive to experimental observations. Despite their tremendous therapeutic potential, drug design resources are deficient, particularly in terms of accurate and comprehensive geometric information. This paper presents a geometric dataset of molecular surfaces that are representative of Nav channels in mammals. For each structure we provide three representations and a number of geometric measures, including length, volume and straightness of the recognized channels. To demonstrate the effective use of GEO-Nav, we have tested it on two methods belonging to two different categories of approaches: a sphere-based and a tessellation-based method.
翻译:电压门控钠(Nav)通道因其与多种疾病(如癫痫、偏头痛和共济失调等)密切相关,成为药物设计与发现的主要靶点。在这一背景下,形态学分析是全面理解其生物学功能与机制的关键步骤,亦有助于揭示实验观察难以捕捉的微妙机理细节。尽管Nav通道具有巨大的治疗潜力,但药物设计资源仍显不足,尤其在精确而全面的几何信息方面。本文提出一个代表性哺乳动物Nav通道分子表面的几何数据集。针对每个结构,我们提供三种表示形式及多项几何测度,包括通道长度、体积和笔直度。为展示GEO-Nav的有效应用,我们已在两类不同方法上进行测试:基于球体方法和基于镶嵌方法。