About this Research Topic
Neuroinflammation drives the progression of neurodegenerative disorders like Alzheimer's, Parkinson's, and multiple sclerosis. Targeting neuroinflammation with small molecules is promising, but delivery to the brain is challenging due to the blood-brain barrier (BBB). Recent advances in nanotechnology, in vitro, and in vivo drug delivery systems offer solutions to overcome these barriers, improving targeting precision and drug efficacy. This topic explores the multidisciplinary strategies that integrate nanocarrier systems, such as liposomes, polymeric nanoparticles, solid lipid nanoparticles, and dendrimers, which have demonstrated potential for the precise delivery of small molecules to inflamed neural tissues. Nanocarriers not only enhance bioavailability and controlled release but also minimize systemic toxicity, ensuring a more efficient and safer therapeutic outcome in neuroinflammation treatment.
Innovative approaches are being developed to enhance the passage of these nanocarriers through the BBB, ensuring they reach the target site effectively. Complex drug delivery systems allow the monitoring of nano-formulated drug release kinetics, while assays evaluating neuroprotective and anti-inflammatory effects, such as oxidative stress and cytokine inhibition assays, offer insights into the therapeutic potential of small molecules. In vivo studies, particularly using rodent models of neuroinflammation, help to assess the PK and PD profile of potential small molecules by screening in the brain. Behavioral assessments, such as the Morris water maze and rotarod tests, are commonly employed to measure improvements in cognitive and motor function following treatment.
On the computational front, network pharmacology identifies key drug targets and pathways like NF-κB, MAPK, and PI3K-Akt signaling. Furthermore, computational methods such as molecular docking and molecular dynamics simulations help in analyzing drug-receptor interactions and assessing the stability of these interactions over time. Advanced sampling techniques, including umbrella sampling, offer deeper insights into the free energy landscapes of small molecule interactions with their targets. Combining nanotechnology, experimental, and computational approaches advances our understanding of small molecule delivery and action against neuroinflammatory targets, paving the way for next-generation therapeutics for neuroinflammatory diseases.
Neuroinflammation is increasingly recognized as a key contributor to neurodegenerative diseases and it exacerbates disease progression by triggering the inflammatory cytokines and reactive oxygen species release that damage neural tissue. While small molecules have shown potential in modulating neuroinflammation, their delivery to the brain remains a formidable challenge due to the restrictive nature of the BBB. Interestingly, nanotechnology and computational tools now offer innovative ways to overcome these barriers, improving the targeting, efficacy, and safety of therapeutic molecules.
This Research Topic aims to address the significant challenge of delivering small molecules to the brain to target neuroinflammation. Despite their therapeutic potential, small molecules face considerable difficulty in crossing the blood-brain barrier, limiting their effectiveness in treating neurodegenerative diseases. To overcome these limitations, there is a need for the development of advanced delivery systems to the brain which can be explored using computational approaches (MD simulation) that can enhance their delivery, efficacy, and safety. The goal of this topic is to explore multidisciplinary approaches combining computational nanotechnology, followed by experimental validation to improve the targeted drug delivery to the brain. By focusing on the use of nanocarriers, such as liposomes and nanoparticles, and computational tools like molecular docking and network pharmacology, this research seeks to refine our understanding of how small molecules can modulate neuroinflammatory pathways. Ultimately, this will pave the way for developing more effective and safer treatments for neuroinflammatory and neurodegenerative diseases.
This Research Topic seeks to identify small molecules with holistic treatment strategies to mitigate neuroinflammation. Manuscripts should critically examine the delivery of nanoparticles to the brain, with particular attention to the pharmacokinetics involved in using nanoparticles for treating inflammatory diseases. We welcome both research and review articles, including but not limited to:
1. Development of nanocarrier-based delivery systems using advanced nanocarriers such as liposomes, polymeric nanoparticles, and dendrimers, etc. for enhancing small molecule transport across the blood-brain barrier in Neuroinflammation and evaluating their bioavailability and controlled release.
2. Computational modeling and simulation studies (e.g., molecular docking, molecular dynamics) to predict and analyze the stability of drug-nanocarrier systems and drug-receptor interactions.
3. Experimental validation of computational predictions through in vitro and in vivo studies to evaluate the pharmacokinetics and pharmacodynamics of small molecules and nanoparticles in neuroinflammatory conditions, focusing on absorption, distribution, metabolism, and excretion (ADME) in preclinical models of neuroinflammatory diseases. Thorough examination of these pharmacokinetic parameters will ensure the efficacy and safety of proposed therapeutic interventions.
4. Examination of neuroprotective assays, including cytokine inhibition and oxidative stress assessments using ELISA, RT-PCR, WB, etc, to evaluate the efficacy of small molecules.
5. Exploration of traditional medicine-based small molecules that target key neuroinflammatory pathways, including NF-κB, MAPK, and PI3K-Akt signaling, etc.
6. Analysis of behavioral and cognitive outcomes following treatment with small molecules in animal models of neuroinflammation, using tests like the Morris water maze and rotarod.
7. Investigation of multi-targeting strategies using network pharmacology to address the polypharmacological potential of small molecules in treating neuroinflammation.
8. Drug repurposing approaches to identify existing small molecule drugs with potential therapeutic effects against neuroinflammation, facilitating faster clinical translation and reducing development costs.
In general, it is expected that network pharmacological studies will be conducted in combination with experimental work or are based on a sound body of experimental work. The network must be represented in such a way that the underlying mechanism can be understood including a suitable visualization of the network and the individual data points.
Validate docking of drug-nanocarrier or drug-receptor interactions with molecular dynamics simulations for stability analysis under physiological conditions.
For manuscripts dealing with extracts obtained from a medicinal plant or botanical drug formulations, characterization of active chemical substances in natural compounds should be included (using analytical methods such as HPLC, LC-MS, GC-MS, etc.). Standardize protocols for assays like ELISA and RT-PCR, including positive/negative controls.
Studies need to comply with the best practice guidelines of the section if plant or fungal extracts or other complex mixtures are investigated including the Four Pillars of Best Practice in Ethnopharmacology. A detailed description of the material studied, its extraction, and processing is essential. You can freely download the full version here. Please self-assess your MS using the ConPhyMP tool, and follow the standards established in the ConPhyMP statement Front. Pharmacol. 13:953205. Please note the traditional context including the primary background and modern uses with supporting references must be included in the manuscript introduction. Purely in silico approaches using complex mixtures (extracts) are generally not considered.
Innovative approaches are being developed to enhance the passage of these nanocarriers through the BBB, ensuring they reach the target site effectively. Complex drug delivery systems allow the monitoring of nano-formulated drug release kinetics, while assays evaluating neuroprotective and anti-inflammatory effects, such as oxidative stress and cytokine inhibition assays, offer insights into the therapeutic potential of small molecules. In vivo studies, particularly using rodent models of neuroinflammation, help to assess the PK and PD profile of potential small molecules by screening in the brain. Behavioral assessments, such as the Morris water maze and rotarod tests, are commonly employed to measure improvements in cognitive and motor function following treatment.
On the computational front, network pharmacology identifies key drug targets and pathways like NF-κB, MAPK, and PI3K-Akt signaling. Furthermore, computational methods such as molecular docking and molecular dynamics simulations help in analyzing drug-receptor interactions and assessing the stability of these interactions over time. Advanced sampling techniques, including umbrella sampling, offer deeper insights into the free energy landscapes of small molecule interactions with their targets. Combining nanotechnology, experimental, and computational approaches advances our understanding of small molecule delivery and action against neuroinflammatory targets, paving the way for next-generation therapeutics for neuroinflammatory diseases.
Neuroinflammation is increasingly recognized as a key contributor to neurodegenerative diseases and it exacerbates disease progression by triggering the inflammatory cytokines and reactive oxygen species release that damage neural tissue. While small molecules have shown potential in modulating neuroinflammation, their delivery to the brain remains a formidable challenge due to the restrictive nature of the BBB. Interestingly, nanotechnology and computational tools now offer innovative ways to overcome these barriers, improving the targeting, efficacy, and safety of therapeutic molecules.
This Research Topic aims to address the significant challenge of delivering small molecules to the brain to target neuroinflammation. Despite their therapeutic potential, small molecules face considerable difficulty in crossing the blood-brain barrier, limiting their effectiveness in treating neurodegenerative diseases. To overcome these limitations, there is a need for the development of advanced delivery systems to the brain which can be explored using computational approaches (MD simulation) that can enhance their delivery, efficacy, and safety. The goal of this topic is to explore multidisciplinary approaches combining computational nanotechnology, followed by experimental validation to improve the targeted drug delivery to the brain. By focusing on the use of nanocarriers, such as liposomes and nanoparticles, and computational tools like molecular docking and network pharmacology, this research seeks to refine our understanding of how small molecules can modulate neuroinflammatory pathways. Ultimately, this will pave the way for developing more effective and safer treatments for neuroinflammatory and neurodegenerative diseases.
This Research Topic seeks to identify small molecules with holistic treatment strategies to mitigate neuroinflammation. Manuscripts should critically examine the delivery of nanoparticles to the brain, with particular attention to the pharmacokinetics involved in using nanoparticles for treating inflammatory diseases. We welcome both research and review articles, including but not limited to:
1. Development of nanocarrier-based delivery systems using advanced nanocarriers such as liposomes, polymeric nanoparticles, and dendrimers, etc. for enhancing small molecule transport across the blood-brain barrier in Neuroinflammation and evaluating their bioavailability and controlled release.
2. Computational modeling and simulation studies (e.g., molecular docking, molecular dynamics) to predict and analyze the stability of drug-nanocarrier systems and drug-receptor interactions.
3. Experimental validation of computational predictions through in vitro and in vivo studies to evaluate the pharmacokinetics and pharmacodynamics of small molecules and nanoparticles in neuroinflammatory conditions, focusing on absorption, distribution, metabolism, and excretion (ADME) in preclinical models of neuroinflammatory diseases. Thorough examination of these pharmacokinetic parameters will ensure the efficacy and safety of proposed therapeutic interventions.
4. Examination of neuroprotective assays, including cytokine inhibition and oxidative stress assessments using ELISA, RT-PCR, WB, etc, to evaluate the efficacy of small molecules.
5. Exploration of traditional medicine-based small molecules that target key neuroinflammatory pathways, including NF-κB, MAPK, and PI3K-Akt signaling, etc.
6. Analysis of behavioral and cognitive outcomes following treatment with small molecules in animal models of neuroinflammation, using tests like the Morris water maze and rotarod.
7. Investigation of multi-targeting strategies using network pharmacology to address the polypharmacological potential of small molecules in treating neuroinflammation.
8. Drug repurposing approaches to identify existing small molecule drugs with potential therapeutic effects against neuroinflammation, facilitating faster clinical translation and reducing development costs.
In general, it is expected that network pharmacological studies will be conducted in combination with experimental work or are based on a sound body of experimental work. The network must be represented in such a way that the underlying mechanism can be understood including a suitable visualization of the network and the individual data points.
Validate docking of drug-nanocarrier or drug-receptor interactions with molecular dynamics simulations for stability analysis under physiological conditions.
For manuscripts dealing with extracts obtained from a medicinal plant or botanical drug formulations, characterization of active chemical substances in natural compounds should be included (using analytical methods such as HPLC, LC-MS, GC-MS, etc.). Standardize protocols for assays like ELISA and RT-PCR, including positive/negative controls.
Studies need to comply with the best practice guidelines of the section if plant or fungal extracts or other complex mixtures are investigated including the Four Pillars of Best Practice in Ethnopharmacology. A detailed description of the material studied, its extraction, and processing is essential. You can freely download the full version here. Please self-assess your MS using the ConPhyMP tool, and follow the standards established in the ConPhyMP statement Front. Pharmacol. 13:953205. Please note the traditional context including the primary background and modern uses with supporting references must be included in the manuscript introduction. Purely in silico approaches using complex mixtures (extracts) are generally not considered.
Keywords: Drug Discovery, Nanoparticles, Neuroinflammation, Small Molecules, Targeted Drug Delivery, Pharmacokinetic, Pharmacodynamic
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.
