Modern Chemoinformatics Methods and Approaches in Designing Analogue Natural Products
Abstract:
Chemoinformatics is an interdisciplinary field combining chemistry, informatics, biotechnology, and data analysis, enabling the analysis and interpretation of chemical information using databases, algorithms, and computational methods. Its primary applications are found in the pharmaceutical industry, where it allows for the preliminary selection of chemical compounds with high biological potential, reducing both the cost and time associated with traditional drug discovery processes. This review covers the process of designing analogues of natural products, from the selection of organisms for screening (random, ethnopharmacological, chemosystematic, ecological, and computational approaches), through extraction, isolation, and identification of active compounds, to biological testing and optimization. Modern chemoinformatics tools are also discussed, including molecular modeling, pro tein–ligand docking, QSAR, and the prediction of ADME properties and bioavailability. The findings demonstrate that the integration of chemistry, biology, and bioinformatics enables rapid identification and modification of chem ical structures with therapeutic potential, reducing the need for costly experimental studies. The analysis of natural products and their secondary metabolites provide valuable inspiration for the design of new drugs, particularly in the context of increasing drug resistance. The conclusions indicate that chemoinformatics is an essential tool in modern medicinal chemistry, facilitating the efficient design of natural product analogues with improved pharma cokinetic and therapeutic properties, while simultaneously accelerating the drug discovery process.
