Molecular Research in Protein–Ligand Interactions
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Biochemistry".
Deadline for manuscript submissions: 31 January 2026 | Viewed by 673
Special Issue Editor
Special Issue Information
Dear Colleagues,
Drug discovery is a process where bioactive compounds are designed and screened either on the basis of specific molecular targets or by the identification of active ingredients from traditional medicine, as well as by serendipitous discovery. Both forward and reverse pharmacology approaches not only require a deep knowledge of the molecular processes involved in each pathological condition and disease but also the specific protein targets and the effects of drug binding on the conformation and activity of the proteins involved. An 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 that aimed to investigate protein–ligand interactions, with a special aim of elucidating the molecular mode of action and the protein targets of drugs as well as natural compounds, and the cellular pathways involved. Indeed, protein–ligand interactions may affect both protein conformation and biological activity. However, for many bioactive compounds there is a lack of knowledge of their molecular targets, their effects on protein structure, and how they can modulate different cellular pathways and functions. Studies providing such information are welcomed and will help to elucidate the molecular basis for many drugs’ activity and the development of new drugs.
Dr. Qiaomei Sun
Guest Editor
Manuscript Submission Information
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Keywords
- interaction
- protein–ligand
- computer simulation
- docking
- molecular simulation
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