Background: Several medicinal plants are being used in Indian medicine systems from ancient
times. However, in most cases, the specific molecules or the active ingredients responsible for
the medicinal or therapeutic properties are not yet known.
Objective: To report a computational protocol as well as a tool for generating novel potential
drug candidates from the bioactive molecules of Indian medicinal and aromatic plants through
Method: We built a database of the Indian medicinal and aromatic plants coupled with
associated information (plant families, plant parts used for the medicinal purpose, structural
information, therapeutic properties, etc.) We also developed a Java-based chemoinformatics
open-source tool called DoMINE (Database of Medicinally Important Natural products from
plantaE) for the generation of virtual library and screening of novel molecules from known
medicinal plant molecules. We employed chemoinformatics approaches to in-silico screened
metabolites from 104 Indian medicinal and aromatic plants and designed novel drug-like
bioactive molecules. For this purpose, 1665 ring containing molecules were identified by text
mining of literature related to the medicinal plant species, which were later used to extract 209
molecular scaffolds. Different scaffolds were further used to build a focused virtual library.
Virtual screening was performed with cluster analysis to predict drug-like and lead-like
molecules from these plant molecules in the context of drug discovery. The predicted drug-like
and lead-like molecules were evaluated using chemoinformatics approaches and statistical
parameters, and only the most significant molecules were proposed as the candidate molecules
to develop new drugs.
Results and Conclusion: The supra network of molecules and scaffolds identifies the
relationship between the plant molecules and drugs. Cluster analysis of virtual library
molecules showed that novel molecules had more pharmacophoric properties than toxicophoric and chemophoric properties. We also developed the DoMINE toolkit for the advancement of
natural product-based drug discovery through chemoinformatics approaches. This study will
be useful in developing new drug molecules from the known medicinal plant molecules. Hence,
this work will encourage experimental organic chemists to synthesize these molecules based
on the predicted values. These synthesized molecules need to be subjected to biological
screening to identify potential molecules for drug discovery research.