中草藥資料庫之建置與應用

The Establishment of Plant Chemical Composition Database and Its Application

張桂輔(Guei-Fu Chang)

指導教授 ： 唐傳義

國立清華大學/電機資訊學院/資訊工程學系/碩士(2009年)

摘要

Natural products have always represented a significant, though often underappreciated, resource for the development of new medicines. Even now, in an era dominated by combinatorial chemistry, drugs of plant or microbial origin count for more than 30% of worldwide sales, and natural products have been notably successful in the past in opening up new avenues of exploration and in producing entirely new therapeutic classes. By comparison with other areas of pharmaceutical research, however, the screening of natural products has suffered from a lack of data in an appropriate format. In particular, electronic information on chemical structure, pharmacological activity, specificity against known molecular targets, and traditional uses of the herbs in which such compounds are found has been insufficient, though, in the case of Chinese herbs, an increasing amount of information has become available in recent years. In order to above purposes, we explore the websites, NCBI, CAS, KEGG,…etc. According to information from the sources, we set up the relationships between plants and chemical compounds and explorer other information of pharmacology, chemical properties, chemical compound structures and line codes from the chemical compounds. The chemical properties further the forecast of the drug in chemical research, medical science and molecular biology. We set up a database “PCCD” which includes the information explored. According to plants or chemical compounds, we can use the database to find information of the compound out.

關鍵字

天然產物 ； 藥學研究 ； 化學結構 ； 分子生物學 ； 抽取物 ； 植物 ； 資料庫 ； 化學特性

並列摘要

天然產物在其生物功能上有其重要性，但在新藥的研發上卻顯得不被重視。但在現今的生化、微生物或是植物的抽取物所製成的產品，其銷售額已經超過這領域的百分之三十，尤其是在於醫療領域更有一些新的貢獻。但與製藥研究中的其他來源比較，天然產物的選用由於缺乏一些適當的資料測定而遭到捨棄。 一些自然產物相關於藥學研究、分子特性、化學結構、傳統使用上的測定資料缺乏的問題使得這領域開始注意，在近年來這方面的資料有增加的趨勢。為了解決上述問題我們開始檢索各個資料庫或是網站 (NCBI、CAS、KGEE、…) 以求獲得相關的測定資料。根據所收集到的資料，我們開始建立植物和化合物的相對應連結還有進一步搜尋像是化學特性、藥理學的研究、化合物的立體結構、從化學結構簡化的編碼資料。搜尋到的化學特性這部分又可以對化學、醫藥、分子生物學這些領域中的一些計算預測有進一步的幫助。我們之後又將這些資料集結整理成為一個資料庫PCCD。我們可以利用這個資料庫針對植物或是化學物質來做搜尋以得到最底層化學物質的相關資訊。

並列關鍵字

Database ； Plant List ； Jmol ； Chemical List ； Line Code ； Chemical property

參考文獻

5. Kanehisa, M. (1997) A database for post-genome analysis. Trend in Genetics, 13, 375-376.

6. Database : MPNADB (Medicinal Plants of Native America)

Species : Over 2,100 plant species

Curator : Stephen M. Beckstrom-Sternberg, [e-mail] - ACEDB version

Last_update : June 1995