SerpentinaDB: a database of plant-derived molecules of Rauvolfia serpentina

BMC Complementary and Alternative Medicine

Database

Shivalika Pathania¹  Vinay Randhawa²  Ganesh Bagler³  Sai Mukund Ramakrishnan⁴ 

[1] Biotechnology Division, CSIR-Institute of Himalayan Bioresource Technology, Council of Scientific and Industrial Research, Palampur, Himachal Pradesh, India;Biotechnology Division, CSIR-Institute of Himalayan Bioresource Technology, Council of Scientific and Industrial Research, Palampur, Himachal Pradesh, India;Academy of Scientific & Innovative Research (AcSIR), New Delhi, India;Biotechnology Division, CSIR-Institute of Himalayan Bioresource Technology, Council of Scientific and Industrial Research, Palampur, Himachal Pradesh, India;Centre for Biologically Inspired Systems Science, Indian Institute of Technology Jodhpur, Jodhpur, India;Academy of Scientific & Innovative Research (AcSIR), New Delhi, India;Centre for Biologically Inspired Systems Science, Indian Institute of Technology Jodhpur, Jodhpur, India;

关键词: Plant-derived molecules;    Rauvolfia serpentina;    Database;    Drug discovery;    Virtual screening;    ADMET;   

DOI  :  10.1186/s12906-015-0683-7

 received in 2015-03-12, accepted in 2015-05-20,  发布年份 2015

来源: Springer

【 摘 要 】

BackgroundPlant-derived molecules (PDMs) are known to be a rich source of diverse scaffolds that could serve as a basis for rational drug design. Structured compilation of phytochemicals from traditional medicinal plants can facilitate prospection for novel PDMs and their analogs as therapeutic agents. Rauvolfia serpentina is an important medicinal plant, endemic to Himalayan mountain ranges of Indian subcontinent, reported to be of immense therapeutic value against various diseases.DescriptionWe present SerpentinaDB, a structured compilation of 147 R. serpentina PDMs, inclusive of their plant part source, chemical classification, IUPAC, SMILES, physicochemical properties, and 3D chemical structures with associated references. It also provides refined search option for identification of analogs of natural molecules against ZINC database at user-defined cut-off.ConclusionSerpentinaDB is an exhaustive resource of R. serpentina molecules facilitating prospection for therapeutic molecules from a medicinally important source of natural products. It also provides refined search option to explore the neighborhood of chemical space against ZINC database to identify analogs of natural molecules obtained as leads. In a previous study, we have demonstrated the utility of this resource by identifying novel aldose reductase inhibitors towards intervention of complications of diabetes.

【 授权许可】

Unknown   
© Pathania et al. 2015. This article is published under license to BioMed Central Ltd. Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.