Molecular Modelling in Drug Design for the Identification of New Protein Targets and Their Signalling Pathways

Dear Colleagues,

The complex networks of proteins and their signalling pathways are critical for proper cellular functioning. Any alteration in this system can lead to a diseased state. Currently, bioactive molecules are studied to manage altered protein signalling networks and maintain the health of individuals. Unfortunately, the number of known proteins represents only a small percentage of the total proteins involved in such a complex mechanism, limiting the diversification of new therapeutics. On the other hand, the recent pandemic has highlighted the catastrophic impacts of viruses on human health and the world economy. In addition to vaccine development, antiviral drug treatment has become an essential means to overcome these issues. To efficiently discover active molecules, it is necessary to identify key target proteins in the development of disease, screen active molecules, and develop methods for the identification and characterization of target proteins based on the active ingredients of drugs. In this long process, that is, drug discovery, computational chemistry is critical to reduce the cost and time of research.

This Special Issue aims to gather scientific research on the identification of new protein targets and their signalling pathways using computational techniques. Peer-reviewed original research articles and critical reviews will be considered.

Dr. Simone Ronsisvalle
Dr. Salvatore Guccione
Dr. Matteo Pappalardo
Guest Editors

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