Design of Novel Drug-like Molecules using Informatics Rich Secondary Metabolites Analysis of Indian Medicinal and Aromatic Plants.

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.
PMID: 32504496 [PubMed - as supplied by publisher]

Source: Combinatorial Chemistry and High Throughput Screening - June 5, 2020 Category: Chemistry Authors: Karade D, Vijayasarathi D, Kadoo N, Vyas R, Ingle PK, Karthikeyan M Tags: Comb Chem High Throughput Screen Source Type: research