探索 "棕色 "气味和味道感知的分子性:计算方法

Hirva Bhayani, Roshan Thilakarathne, Neranjan Perera, Chiquito Crasto
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引用次数: 0

摘要

我们开发了一种方法,旨在将化合物的分子性与特定气味或味道的感知联系起来。这种方法超越了分子的一般结构特征:芳香环或脂肪环、脂肪直链的长度或官能团的性质和变化。我们的目标是嗅觉和味觉分子中特定的原子对--结合或远离--这些原子对具有结构-电子特征,这些特征在引起类似嗅觉和味觉反应的分子中具有可重复性。我们用原子间距离来表示原子对的 "结构"。电子 "方面则由核磁共振(NMR)化学位移来表示,这些化学位移唯一地定义了原子的电子环境。我们使用量子化学计算和密度泛函理论(DFT)来确定化学位移和原子间距离(通过 Z 矩阵)。我们使用这种方法处理了 19 种能激发 "棕色 "气味的分子和 18 种能激发 "棕色 "味道的分子。这些分子是通过 GoodScentsCompany 资源(https://www.thegoodscentscompany.com/)中的气味和味道指数获取的。这些 "棕色 "气味剂和味道剂还能激发出其他相关的气味和味道。我们确定并说明了引起不同气味和味道的特定键对。虽然嗅觉和味觉在本质上是相关的,但我们的研究还显示了可能只对嗅觉和味觉起作用的原子对,以及同时引起嗅觉和味觉的原子对。除了加深我们对化学物质如何催化化学感知过程的理解之外,这项工作还将对制药业的药物设计领域产生影响。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Exploring the Molecularity of the Odor and Taste Perceptions of “Brown”: A Computational Approach
We have developed a methodology that seeks to associate the molecularity of compounds with the perceptions of specific odor or taste. This methodology goes beyond gross structural features for a molecule: aromatic or aliphatic rings, lengths of the aliphatic straight chains, or the nature and variation in the functional groups. We target specific atom pairs–bonded or remote–within the smell and taste molecule that have structural-electronic features that are reproducible across molecules that elicit similar smell and taste responses. We represent the “structure” of the atom pair by its interatomic distance. The “electronic” aspects are represented by Nuclear Magnetic Resonance (NMR) chemical shifts that uniquely define the electronic environments of the atoms. We used quantum chemistry calculations and the density functional theory (DFT) to determine the chemical shifts and interatomic distances (through the Z-matrix). We used this methodology to process 19 molecules that elicited the smell of “brown,” and 18 molecules that elicited the taste of “brown.” These molecules were accessed through odor and taste indices from the GoodScentsCompany resource (https://www.thegoodscentscompany.com/). These “brown” odorants and tastants elicited other associated smells and tastes. We identified and illustrated specific bond pairs that elicited different smells and tastes. While smell and taste are intrinsically related, our studies also show atom pairs that are likely responsible exclusively for smell and taste, as well as pairs that elicit both. This work will be impactful in the domain of drug design in the pharmaceutical industry, in addition to enhancing our understanding of how a chemical catalyzes the process that results in chemosensory perception.
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