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Drug Design and Pharmaceutical Applications of Novel Spiro Compounds

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Spiro-heterocycle scaffolds have been reported to possess significant potential as medicinal chemistry agents. These heterocycles offer an optimal source for core scaffolds and fragments in designing libraries focused on a wide range of targets. They also possess the ability to bind promiscuously to a number ...

Spiro-heterocycle scaffolds have been reported to possess significant potential as medicinal chemistry agents. These heterocycles offer an optimal source for core scaffolds and fragments in designing libraries focused on a wide range of targets. They also possess the ability to bind promiscuously to a number of pathological targets, utilizing a variety of favorable structural and physicochemical attributes. Furthermore, the expression “privileged scaffold” represents a substructure or even a template, which upon integration into a molecule provides the enhanced possibility of taking on a drug-like nature due to the presence of functionalities that are relevant for ligand binding, such as volume, electronegativity, polarizability, hydrophobicity, hydrogen-bonded potential, hybridization, and partial atomic charge. Such privileged scaffolds often comprise an aromatic heterocyclic system capable of interacting with multiple hydrophobic residues present in predictable orientations of space. These privileged scaffolds, depending on a variety of substituents, show varying affinities for different targets, thus hinting at an entopic mechanism of privilege. Therefore, compounds with such privileged heterocycles have an increased chance of being a bioactive entity, underlining their utility in the pharmaceutical discovery process.

In recent decades, there have been enormous advances in the knowledge and understanding of the pathogenesis of various diseases, from demarcating genes to cellular pathways crucial for the development of diseases. This has also led to the disclosure of various unwanted and unexpected complex pathological scenarios. A disease condition usually involves various pathological processes that are interlinked through a complex network; a multifactorial nature is thus observed in major chronic diseases. Due to the diverse nature of causes, the general research approach of targeting proteins by one specific agent has been challenged. In this respect, spiro-heterocycles represent privileged scaffolds able to bind to different targets, hinting toward an entopic mechanism of privilege. This Research Topic focuses on the specific challenges related to the drug design and synthesis of spiro compounds, along with structural analysis and biomedical applications.

• Drug design of novel spiro compounds as unique pharmaceutical agents.
• Synthesis of novel spiro compounds as promising scaffolds for medicinal application.
• Biological evaluation and biomedical applications of spiro-compounds.
• Molecular modeling, docking, and molecular dynamics relating to experimental data on spiro-compounds, target binding, and structural information.


Keywords: spiro compounds, synthesis and folding, structure analysis, structure-activity relationships, biological activity


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