Center for Life Nanoscience, Istituto Italiano di Tecnologia, Viale Regina Elena 291, 00161 Rome, Italy; Department of Physics, Piazzale Aldo Moro 5, 00185 Rome, Italy.
Center for Life Nanoscience, Istituto Italiano di Tecnologia, Viale Regina Elena 291, 00161 Rome, Italy.
Biophys Chem. 2019 Dec;255:106264. doi: 10.1016/j.bpc.2019.106264. Epub 2019 Sep 11.
The molecular mechanisms regulating the complex sensory system that underlies olfaction are still not completely understood. The compounds formed from the interaction of Olfactory Receptors (ORs) with volatile molecules play a crucial role in producing the sense of olfaction. Therefore, it is necessary to investigate the binding mechanisms between these receptors and small ligands. In this work, we focus our attention on C.elegans, this is a particularly suitable model organism because it is characterized by a nervous system composed of only 302 neurons. To study olfaction in C.elegans, we select 21 ORs from its olfactory neurons, and present a pipeline, consisting of several computational methods, with the aim of proposing a set of possible candidates for binding the selected C.elegans ORs. This pipeline introduces an approach based on the selection of templates, and threading, that takes advantage of the structural redundancy among membrane receptors. This procedure is widely replicable because it is based on algorithms that are publicly available and are freely hosted on institutional servers.
调控嗅觉这一复杂感官系统的分子机制尚不完全清楚。嗅觉受体(ORs)与挥发性分子相互作用形成的化合物在产生嗅觉感知方面起着至关重要的作用。因此,有必要研究这些受体与小分子配体之间的结合机制。在这项工作中,我们将注意力集中在秀丽隐杆线虫上,这是一种特别适合的模式生物,因为它的神经系统仅由 302 个神经元组成。为了研究秀丽隐杆线虫的嗅觉,我们从其嗅觉神经元中选择了 21 个 OR,并提出了一个由多种计算方法组成的流水线,旨在为所选的秀丽隐杆线虫 OR 提出一组可能的结合候选物。该流水线引入了一种基于模板选择和穿线的方法,利用了膜受体之间的结构冗余性。该程序具有广泛的可复制性,因为它基于公开可用的算法,并在机构服务器上免费托管。