SistematX

SistematX provides a curated database and analytical platform for plant secondary metabolites to support compound identification, structural elucidation, physicochemical property assessment, and biological activity profiling for drug discovery.

Key Features:

• Curated Database: A repository of plant-derived secondary metabolites with detailed compound information including the exact collection location of source plants.
• 1H and 13C NMR Spectra Generation and Visualization: Generation and visualization of 1H and 13C NMR spectra to aid structural elucidation of secondary metabolites.
• Physicochemical Property Calculations: Calculation of drug-like and lead-like physicochemical properties to assess compound suitability for drug development.
• Biological Activity Profiles: Integration and presentation of biological activity data associated with each compound to inform prioritization.
• Batch Download: Export of large datasets for downstream computational analysis.

Scientific Applications:

• Natural Product Chemistry: Support for identification and structural characterization of plant secondary metabolites using spectral and property data.
• Medicinal Chemistry and Drug Discovery: Assessment and prioritization of compounds based on drug-like and lead-like properties and biological activity for progression toward preclinical testing.
• Pharmacognosy and Biological Research: Provision of provenance and activity information to support studies of bioactive natural products.

Methodology:

Computational methods include 1H and 13C NMR spectra generation and visualization, physicochemical property calculations for drug- and lead-likeness, curation and integration of biological activity profiles, and batch data export.