Editorial (Thematic Issue: Small and Supramolecular Chemistry in Drug Design, Drug Discovery and Drug Delivery)

Adaptogens are pharmacologically active compounds or plant extracts that are associated with the ability to enhance the body’s stability against stress. The intake of adaptogens is associated not only with a better ability to adapt to stress and maintain or normalise metabolic functions but also with better mental and physical ...read more

AlphaFold, a groundbreaking AI tool for protein structure prediction, is revolutionizing drug discovery. Its near-atomic accuracy unlocks new avenues for designing targeted drugs and performing efficient virtual screening. However, AlphaFold's static predictions lack the dynamic nature of proteins, crucial for understanding drug action. This is especially true for multi-domain proteins, ...read more

The use of several compounds has been the subject of increasing interest in phytochemistry, biochemistry, and other fields of research at the chemistry-biology-ecosystems interface. In spite of the continued search for new anticancer drugs, cancer remains a leading cause of death. Cancer mortalities are expected to increase to 12.9 million, ...read more

Computer-aided molecular design is an emerging field that merges multi-scale computation integrating chemoinformatics, structural bioinformatics, systems biology and AI to generate novel molecular structures with high relevance to biology and medicine. To enable effective design, it is essential to develop effective computational algorithms for molecular generation (small molecule or protein) ...read more