title: Phytochemica: a platform to explore phytochemicals of medicinal plants.
abstract: Plant-derived molecules (PDMs) are known to be a rich source of diverse scaffolds that could serve as the 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. Atropa belladonna, Catharanthus roseus, Heliotropium indicum, Picrorhiza kurroa and Podophyllum hexandrum are important Himalayan medicinal plants, reported to have immense therapeutic properties against various diseases. We present Phytochemica, a structured compilation of 963 PDMs from these plants, inclusive of their plant part source, chemical classification, IUPAC names, SMILES notations, physicochemical properties and 3-dimensional structures with associated references. Phytochemica is an exhaustive resource of natural molecules facilitating prospection for therapeutic molecules from medicinally important plants. It also offers refined search option to explore the neighbourhood of chemical space against ZINC database to identify analogs of natural molecules at user-defined cut-off. Availability of phytochemical structured dataset may enable their direct use in in silico drug discovery which will hasten the process of lead identification from natural products under proposed hypothesis, and may overcome urgent need for phytomedicines. Compilation and accessibility of indigenous phytochemicals and their derivatives can be a source of considerable advantage to research institutes as well as industries.
  home.iitj.ac.in/∼bagler/webservers/Phytochemica.
authors.affiliation: Biotechnology Division, CSIR-Institute of Himalayan Bioresource Technology, Council of Scientific and Industrial Research, Palampur, Himachal Pradesh, India.
authors.forename: Shivalika
authors.initials: S
authors.lastname: Pathania
authors.affiliation: Centre for Biologically Inspired Systems Science, Indian Institute of Technology Jodhpur, India and.
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, Centre for Biologically Inspired Systems Science, Indian Institute of Technology Jodhpur, India and Academy of Scientific & Innovative Research (AcSIR), New Delhi, India bagler@iitj.ac.in ganesh.bagler@gmail.com.
authors.forename: Ganesh
authors.initials: G
authors.lastname: Bagler
mesh_terms: D062126:Databases, Chemical; D015394:Molecular Structure; D064209:Phytochemicals / Q000737:chemistry* / Q000627:therapeutic use; D010946:Plants, Medicinal / Q000737:chemistry*
chemical_list: D064209:Phytochemicals