An Integrative Approach to Identifying Neuroprotective Natural Compounds for Neurodevelopmental Disorders
Juliana Alves da Costa Ribeiro Souza1,2, Rafael Martins Xavier2, Terezinha Souza2
1Postgraduate Program in Bioactive Natural and Synthetic Products, Federal University of Paraíba, Joao Pessoa 58051-970, Paraiba, Brazil.
International Journal of Molecular Sciences
|September 27, 2025
Summary
This study identified natural compounds like caryophyllene oxide for neurodevelopmental disorders (NDDs). An integrative computational pipeline accelerates the discovery of novel NDD therapeutics.
Area of Science:
- Pharmacology
- Computational Biology
- Neuroscience
Background:
- Neurodevelopmental disorders (NDDs) pose significant public health challenges with limited treatment options.
- Novel therapeutic strategies are urgently needed for NDDs.
Purpose of the Study:
- To identify neuroprotective natural compounds targeting NDD-associated pathways.
- To develop an integrative computational pipeline for accelerating NDD drug discovery.
Main Methods:
- Systematic in silico screening of natural compounds from TCMSP database.
- Network pharmacology analysis integrating compound targets and NDD-associated genes.
- Molecular docking to validate compound-target interactions.
Main Results:
- Identified 10 natural compounds meeting drug-likeness and toxicity criteria.
- Network analysis revealed key targets (CSNK2B, GRIN1, MAPK1) and enriched pathways.
- Caryophyllene oxide, linoleic acid, and tangeretin showed high-affinity binding to prioritized targets.
Conclusions:
- Caryophyllene oxide, linoleic acid, and tangeretin are promising multi-target compounds for NDD intervention.
- The integrative computational pipeline effectively accelerates NDD drug discovery.
- Findings warrant further experimental validation of prioritized compounds for NDD therapeutics.
Related Concept Videos
01:01Neuroplasticity
1.6K
Neuroplasticity reflects the brain's remarkable capacity to adapt and evolve, responding dynamically to learning, experiences, or injury by reorganizing its neural circuitry. This reorganization involves creating new neural connections and refining old ones through a series of biological processes that contribute to the brain's lifelong development and adaptability.
1.6K
01:30Cognitive Enhancers: Cholinesterase Inhibitors and NMDA Receptor Antagonists
560
Cognitive enhancers, also known as "smart drugs," are substances used to enhance memory, mental alertness, and concentration. These can be natural or synthetic and improve cognition in conditions like Alzheimer's disease (AD) and other neurodegenerative diseases. Some common examples include caffeine, amphetamines, methylphenidate, modafinil, arecoline, donepezil, vortioxetine, and piracetam. These enhancers work on the principle of synaptic plasticity and altered circuit function.
560
01:15Neurogenesis and Regeneration of Nervous Tissue
1.6K
In the CNS, neurogenesis, the birth of new neurons from stem cells, is limited to the hippocampus in adults. In other regions of the brain and spinal cord, neurogenesis is almost non-existent due to inhibitory influences from neuroglia, especially oligodendrocytes, and the absence of growth-stimulating cues. The myelin produced by oligodendrocytes in the CNS inhibits neuronal regeneration. Furthermore, astrocytes proliferate rapidly after neuronal damage, forming scar tissue that physically...
1.6K