About this Research Topic
Background
Small molecules, where “small” stands for “small-sized organic”, are a highly heterogeneous class of compounds, which recognize and bind many biological targets, thus modulating their function in a wide array of physiological and pathological processes. Small molecules include natural products from marine or terrestrial sources, new synthesized compounds, drugs and endogenous ligands such as endocannabinoids, neurotransmitters and other chemical messengers. More recently, great attention has been devoted to the identification and characterization of metabolites from microbiota and their molecular targets in an attempt to decipher their role in many physio-pathological processes. Transmembrane receptors such as G-protein coupled receptors (GPCRs), transient receptor potential (TRP) channels and voltage- or ligand-gated ion channels, fall among the most relevant targets in drug discovery due to their involvement in a wide range of diseases. These include pain, inflammation, cancer, metabolic and neurological disorders. Experimental structures of transmembrane proteins, alone and in complex with different ligands by x-ray and cryo-electron microscopy, are producing an ever-increasing amount of structural information. Along with the recent advances in computational methods and receptor pharmacology, these data are largely contributing to shed light on the structure and dynamics of such proteins, allowing a deep characterization of the orthosteric and allosteric binding sites for endogenous and exogenous ligands. The integrated approach of computational and experimental methods in drug discovery has proved successful in driving the discovery and the rational design of new selective and potent bioactive molecules.
Goals
This research topic aims at exploiting the molecular diversity of small molecules to target transmembrane receptors and ion channels with particular emphasis on their mechanism of action. A multidisciplinary approach encompassing natural product and medicinal chemistry, computational strategies, structural biology and pharmacological characterization is highly encouraged.
Scope and information for Authors
Therefore, we welcome a range of articles to addressing, but not limited to, the following sub-topics:
- discovery and identification of natural products targeting transmembrane receptors and ions channels and their pharmacological characterization and mechanism of action
- structural design, synthesis and lead optimization of small molecules targeting transmembrane receptors and ions channels and their pharmacological characterization
- structure-activity relationships of small molecules active on the aforementioned targets using computational and structural methods
- natural or synthetic small molecules as tools for functional and pharmacological studies on the aforementioned targets and related physiological and pathological conditions.
Dr. Rosa Maria Vitale receives funding from GW research Ltd, UK. All other members of the Editorial Team declare no competing interests.
Small molecules, where “small” stands for “small-sized organic”, are a highly heterogeneous class of compounds, which recognize and bind many biological targets, thus modulating their function in a wide array of physiological and pathological processes. Small molecules include natural products from marine or terrestrial sources, new synthesized compounds, drugs and endogenous ligands such as endocannabinoids, neurotransmitters and other chemical messengers. More recently, great attention has been devoted to the identification and characterization of metabolites from microbiota and their molecular targets in an attempt to decipher their role in many physio-pathological processes. Transmembrane receptors such as G-protein coupled receptors (GPCRs), transient receptor potential (TRP) channels and voltage- or ligand-gated ion channels, fall among the most relevant targets in drug discovery due to their involvement in a wide range of diseases. These include pain, inflammation, cancer, metabolic and neurological disorders. Experimental structures of transmembrane proteins, alone and in complex with different ligands by x-ray and cryo-electron microscopy, are producing an ever-increasing amount of structural information. Along with the recent advances in computational methods and receptor pharmacology, these data are largely contributing to shed light on the structure and dynamics of such proteins, allowing a deep characterization of the orthosteric and allosteric binding sites for endogenous and exogenous ligands. The integrated approach of computational and experimental methods in drug discovery has proved successful in driving the discovery and the rational design of new selective and potent bioactive molecules.
Goals
This research topic aims at exploiting the molecular diversity of small molecules to target transmembrane receptors and ion channels with particular emphasis on their mechanism of action. A multidisciplinary approach encompassing natural product and medicinal chemistry, computational strategies, structural biology and pharmacological characterization is highly encouraged.
Scope and information for Authors
Therefore, we welcome a range of articles to addressing, but not limited to, the following sub-topics:
- discovery and identification of natural products targeting transmembrane receptors and ions channels and their pharmacological characterization and mechanism of action
- structural design, synthesis and lead optimization of small molecules targeting transmembrane receptors and ions channels and their pharmacological characterization
- structure-activity relationships of small molecules active on the aforementioned targets using computational and structural methods
- natural or synthetic small molecules as tools for functional and pharmacological studies on the aforementioned targets and related physiological and pathological conditions.
Dr. Rosa Maria Vitale receives funding from GW research Ltd, UK. All other members of the Editorial Team declare no competing interests.
Keywords: Small Molecules, Transmembrane Receptors, Ion Channels, Structure, Drug Dsicovery
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.
