sCentInDB: a database of essential oil chemical profiles of Indian medicinal plants.

IF 3.9 2区化学 Q2 CHEMISTRY, APPLIED

Molecular Diversity Pub Date : 2025-05-09 DOI:10.1007/s11030-025-11215-5

Shanmuga Priya Baskaran, Geetha Ranganathan, Ajaya Kumar Sahoo, Kishan Kumar, Jayalakshmi Amaresan, Kundhanathan Ramesh, R P Vivek-Ananth, Areejit Samal

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引用次数: 0

Abstract

Essential oils are complex mixtures of volatile compounds produced by aromatic plants and widely used in personal care, food flavoring, and pharmaceutical industry due to their odor and therapeutic properties. As a high-value and low-volume organic product, optimizing plant yield and modifying composition by leveraging knowledge on chemical profiles of essential oils can lead to enhanced bioproducts. Additionally, overharvesting of wild medicinal plants, especially in India, threatens biodiversity. Essential oil profiles of such plants can help regulate their exploitation. Here, we present sCentInDB, a manually curated FAIR-compliant DataBase of Essential oil Chemical profiles of Medicinal plants of India, compiled from published literature. sCentInDB contains data on 554 Indian medicinal plants at the plant part level, encompassing 2170 essential oil profiles, 3420 chemicals, 471 plant-part-therapeutic use associations, 120 plant-part-odor associations, and 218 plant-part-color associations. sCentInDB also compiles metadata such as sample location, isolation, and analysis methods. Subsequently, an extensive analysis of the chemical space in sCentInDB was performed. By constructing a chemical similarity network, terpenoids were found to be distributed across the network, indicating greater structural diversity. Moreover, a comparison of the scaffold diversity of chemicals in sCentInDB was performed against three other aroma libraries using cyclic system retrieval curves. Altogether, sCentInDB will serve as a valuable resource for researchers working on plant volatiles and employing genetic engineering to enhance oil yield and composition. Further, sCentInDB will aid in the establishment of quality standards for essential oils and provide vital insights for therapeutic and perfumery applications. sCentInDB is accessible at https://cb.imsc.res.in/scentindb/ .

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scenentindb：印度药用植物精油化学概况数据库。

精油是由芳香植物产生的挥发性化合物的复杂混合物，由于其气味和治疗特性而广泛用于个人护理、食品调味和制药工业。作为一种高价值和小批量的有机产品，通过利用精油化学特征的知识来优化植物产量和修改成分可以提高生物产品的质量。此外，野生药用植物的过度采伐，特别是在印度，威胁着生物多样性。这些植物的精油谱可以帮助调节它们的开采。在这里，我们介绍scenentindb，一个手工策划的符合fair标准的印度药用植物精油化学概况数据库，从已发表的文献中编译而成。sCentInDB包含554种印度药用植物的植物部分数据，包括2170种精油、3420种化学物质、471种植物部分治疗用途关联、120种植物部分气味关联和218种植物部分颜色关联。sCentInDB还编译元数据，如样本位置、隔离和分析方法。随后，对sCentInDB中的化学空间进行了广泛的分析。通过构建化学相似性网络，发现萜类化合物分布在整个网络中，表明具有较大的结构多样性。此外，利用循环系统检索曲线将sCentInDB中化学物质的支架多样性与其他三个香气文库进行了比较。总之，sCentInDB将为研究植物挥发物和利用基因工程提高油品产量和成分的研究人员提供宝贵的资源。此外，sCentInDB将有助于建立精油的质量标准，并为治疗和香水应用提供重要的见解。可以从https://cb.imsc.res.in/scentindb/访问sCentInDB。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Molecular Diversity 化学-化学综合

CiteScore

7.30

自引率

7.90%

发文量

219

审稿时长

2.7 months

期刊介绍： Molecular Diversity is a new publication forum for the rapid publication of refereed papers dedicated to describing the development, application and theory of molecular diversity and combinatorial chemistry in basic and applied research and drug discovery. The journal publishes both short and full papers, perspectives, news and reviews dealing with all aspects of the generation of molecular diversity, application of diversity for screening against alternative targets of all types (biological, biophysical, technological), analysis of results obtained and their application in various scientific disciplines/approaches including: combinatorial chemistry and parallel synthesis; small molecule libraries; microwave synthesis; flow synthesis; fluorous synthesis; diversity oriented synthesis (DOS); nanoreactors; click chemistry; multiplex technologies; fragment- and ligand-based design; structure/function/SAR; computational chemistry and molecular design; chemoinformatics; screening techniques and screening interfaces; analytical and purification methods; robotics, automation and miniaturization; targeted libraries; display libraries; peptides and peptoids; proteins; oligonucleotides; carbohydrates; natural diversity; new methods of library formulation and deconvolution; directed evolution, origin of life and recombination; search techniques, landscapes, random chemistry and more;