title: SerpentinaDB: a database of plant-derived molecules of Rauvolfia serpentina.
abstract: BACKGROUND
  Plant-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.
  
  
  METHODS
  We 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.
  
  
  CONCLUSIONS
  SerpentinaDB 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.
authors.affiliation: Biotechnology Division, CSIR-Institute of Himalayan Bioresource Technology, Council of Scientific and Industrial Research, Palampur, Himachal Pradesh, India. shivalika20@gmail.com.
authors.forename: Shivalika
authors.initials: S
authors.lastname: Pathania
authors.affiliation: Centre for Biologically Inspired Systems Science, Indian Institute of Technology Jodhpur, Jodhpur, India. saimukundbioinfo@gmail.com.
authors.forename: Sai Mukund
authors.initials: SM
authors.lastname: Ramakrishnan
authors.affiliation: Biotechnology Division, CSIR-Institute of Himalayan Bioresource Technology, Council of Scientific and Industrial Research, Palampur, Himachal Pradesh, India. vinay.plp@gmail.com.|Academy of Scientific & Innovative Research (AcSIR), New Delhi, India. vinay.plp@gmail.com.
authors.forename: Vinay
authors.initials: V
authors.lastname: Randhawa
authors.affiliation: Biotechnology Division, CSIR-Institute of Himalayan Bioresource Technology, Council of Scientific and Industrial Research, Palampur, Himachal Pradesh, India. bagler@iitj.ac.in.|Centre for Biologically Inspired Systems Science, Indian Institute of Technology Jodhpur, Jodhpur, India. bagler@iitj.ac.in.|Academy of Scientific & Innovative Research (AcSIR), New Delhi, India. bagler@iitj.ac.in.
authors.forename: Ganesh
authors.initials: G
authors.lastname: Bagler
mesh_terms: D055808:Drug Discovery; D007194:India; D062105:Molecular Docking Simulation; D064209:Phytochemicals; D010946:Plants, Medicinal; D011926:Rauwolfia; D014584:User-Computer Interface
chemical_list: D064209:Phytochemicals