Multi-Target Drug Discovery: An Opportunity for Novel and Repurposed Bioactive Compounds

In the evolving landscape of drug development, Multi-Target Drug Discovery (MTDD) has emerged as a promising strategy for addressing the growing complexity of diseases. Unlike traditional drug discovery methods that often focus on single-target interactions, MTDD aims to identify compounds that can interact with multiple biological targets simultaneously. This approach is particularly valuable for treating multifactorial diseases, such as cancer, neurodegenerative disorders, and cardiovascular diseases, which result from intricate networks of molecular interactions. Recent studies reveal that targeting multiple pathways or molecules presents a holistic and effective therapeutic strategy, potentially overcoming the limitations of single-target drugs, which often lead to resistance or insufficient clinical efficacy.

This Research Topic aims to explore and expand on the benefits of MTDD, highlighting the role of bioactive compounds and the opportunities of drug repurposing. Successfully targeting multiple pathways may increase drug effectiveness, reduce drug resistance, and accelerate drug development. By diving into these multifaceted approaches, we hope to uncover new insights into complex pathologies and provide extensive therapeutic strategies that meet unmet medical needs. The utilization of innovative computational tools, high-throughput screening techniques, and artificial intelligence plays a significant role in unleashing the potential of MTDD, by enabling the rapid identification and understanding of the mechanisms of action of multi-target compounds.

To gather further insights in this dynamic field at the intersection of drug discovery and repurposing, we welcome articles addressing, but not limited to, the following themes:

Mechanisms and strategies in MTDD for treating complex diseases.

Exploration and repurposing of bioactive compounds for new indications.

Technological advancements supporting MTDD, including artificial intelligence and computational tools.

Case studies illustrating successful MTDD applications in various disease areas.

Challenges and future directions in the evolving field of MTDD.

We invite the submission of various article types, such as Original Research, Review, and Perspective articles, to contribute to this exciting field of study.

For manuscripts that focus on natural compounds, please utilize the ConPhyMP tool and ensure compliance with the standards outlined in the ConPhyMP statement (Front. Pharmacol. 13:953205). Additionally, compliance with the Four Pillars of Best Practice in Ethnopharmacology is mandatory. You can freely download the full version here. A comprehensive description of the studied material, including its identified source, extraction and processing methods, and clear composition, is essential.

Please note that submissions lacking experimental validation of in silico findings will not be considered.

Keywords: Multi-Target Drug Discovery, Complex Diseases, Bioactive Compounds, Drug Repurposing, Therapeutic Strategies, High-Throughput Screening, Drug Resistance, Artificial Intelligence, Computational Tools, Molecular Interactions

Important note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.