The discovery of new bioactive molecules with optimal pharmacokinetic and pharmacodynamic profiles is a major goal of medicinal chemistry. In silico studies as valuable tools for rational design, and heterocycles as bioisosteres of different functional groups, together represent a winning strategy for obtaining safer drugs, thus increasing the affinity and potency of compounds towards molecular targets. In addition, heterocycles can modulate properties such as solubility, lipophilicity, polarity, and hydrogen-bonding capacity. According to a study on small molecules approved by the U.S. FDA, N-heterocycles are the most common structural skeletons of drugs on the market. In fact, about 84% of the total number of molecules contain at least one nitrogen atom, while 59% contain at least one nitrogen heterocycle. Moreover, between 2010 and 2015, 26 of the 40 newly FDA-approved chemotherapy drugs contained heterocyclic fragments in their molecular composition.
In this Research Topic, the aim is to report on recent advances in the use of heterocyclic scaffolds for drug development. Specifically, emphasis should be placed on the synthesis of novel heterocycles or innovative synthesis of known heterocycles (e.g. MAOS, green chemistry), the mechanism of action of bioactive heterocycles, the advantages that the presence of heterocycles brings to the drug (receptor site affinity, pharmacokinetic and pharmacodynamic properties).
The Topic Editors encourage submissions of Original Research, Review, Mini Review, and Perspective articles that address, but are not limited to, the following themes:
• Design, synthesis, and evaluation of novel bioactive heterocycles targeting key proteins
• Innovative approaches for the synthesis of heterocyclic scaffolds
• Study of the mechanism of action of natural and synthetic heterocycles
• Total synthesis of heterocyclic natural products with biological activity
• Computational studies for the identification of bioactive heterocycles and their targets, supported by experimental data
We would like to acknowledge the work of Dr. Giovanna Li Petri, who has contributed to the preparation of this Research Topic as an advisor.
Keywords: Heterocycles, Bioactive Compounds, Synthesis, Computational Studies, Mechanism of Action
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.
