Cheminformatics studies to analyze the therapeutic potential of phytochemicals from Rhazya stricta
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- 作者：Abdullah Y. Obaid ; Sreedhara Voleti ; Roop Singh Bora…
- 关键词：Rhazya stricta ; Alkaloids ; Physiochemical properties ; Druggability ; Anticancer molecules ; Anti ; obesity molecules
- 刊名：Chemistry Central Journal
- 出版年：2017
- 出版时间：December 2017
- 年：2017
- 卷：11
- 期：1
- 全文大小：3282KB
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry/Food Science, general;
- 出版者：Springer International Publishing
- ISSN：1752-153X
- 卷排序：11
文摘
Rhazya stricta is a unique medicinal plant source for many indole alkaloids, non-alkaloids, flavonoids, triterpenes and other unknown molecules with tremendous potential for therapeutic applications against many diseases. In the present article, we generated computational data on predictive properties and activity across two key therapeutic areas of cancer and obesity, and corresponding cheminformatics studies were carried out to examine druggable properties of these alkaloids. Computed physiochemical properties of the 78 indole alkaloids from R. stricta plant using industry-standard scientific molecular modeling software and their predictive anti-cancer activities from reliable web-source technologies indicate their plausible therapeutic applications. Their predictive ADME properties are further indicative of their drug-like-ness. We believe that the top-ranked molecules with anti-cancer activity are clearly amenable to chemical modifications for creating potent, safe and efficacious compounds with the feasibility of generating new chemical entities after pre-clinical and clinical studies.