Protein–Ligand Interactions: Target Identification and Drug Discovery

Dear Colleagues,

Bioactive compounds and drugs are designed and screened on the basis of specific molecular targets as well as the identification of active ingredients from traditional medicine or by serendipitous discovery. The development of novel therapeutic strategies not only requires a deep knowledge of the molecular processes and the cellular pathways involved in each pathological condition and disease, but also the specific protein targets and the effects of drug binding on protein conformation and activity. The understanding of how drugs can modify and modulate specific cellular pathways and functions will be helpful during the process of drug development and clinical trials.

This Special Issue focuses on recent studies aiming to investigate protein–ligand interactions with a special aim to elucidate the molecular mode of action and the target proteins of specific drugs as well as natural compounds. Certainly, the interaction with a drug may affect both protein conformation and biological activity, but, for many bioactive compounds, there is a lack of knowledge of their specific molecular targets, their effects on protein structure, and how they can modulate different cellular pathways and functions. Studies providing such information will be welcome; they will help to elucidate the molecular basis for many drug activities and the development of new drugs.

Prof. Dr. Fabio Altieri
Guest Editor