Strategies for Structural Modification of Small Molecules to Improve Blood–Brain Barrier Penetration: A Recent Perspective

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Global, regional, and national burden of neurological disorders, 1990-2016: a systematic analysis for the Global Burden of Disease Study 2016

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Drug-like properties and the causes of poor solubility and poor permeability

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

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Applications of Fluorine in Medicinal Chemistry

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Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

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2019 Alzheimer’s disease facts and figures.

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The blood–brain barrier and blood–tumour barrier in brain tumours and metastases

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Medicinal chemical properties of successful central nervous system drugs

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Physicochemical High Throughput Screening: Parallel Artificial Membrane Permeation Assay in the Description of Passive Absorption Processes

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Toxicologic Neuropathology of Novel Biotherapeutics

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Nano-Delivery Systems for Carotenoids: Enhancing Bioavailability and Therapeutic Potential in Neurodegenerative Diseases

Golshany, H., Ni, Y., Yu, Q., & Fan, L. (2025) · Food Reviews International · doi:10.1080/87559129.2025.2466446 · Cited by 8

Polypharmacology approaches for brain disorders aimed to enhance brain permeability and circadian clock targeting

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Exploration of the Neuromodulatory Properties of Fyn and GSK-3β Kinases Exploiting 7-Azaindole-Based Inhibitors

Marotta, G., Massenzio, F., Ortega, J., Russo, D., Penna, I., Falchi, F., Babini, G., Petralla, S., Scarpelli, R., Roggiolani, E., et al. (2025) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.5c00629 · Cited by 7

XP-GCN: Extreme learning machines and parallel graph convolutional networks for high-throughput prediction of blood-brain barrier penetration based on feature fusion

Pala, M. A. (2025) · Computational Biology and Chemistry · doi:10.1016/j.compbiolchem.2025.108755 · Cited by 6

Chemical Strategies to Modulate Amyloidogenesis Associated with Neurodegenerative Diseases

Na, C., Jang, Y., Son, M., & Lim, M. H. (2026) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.5c20362 · Cited by 6

The first report of Apiotrichum mycotoxinivorans isolation from human cerebrospinal fluid

Li, X., Wang, D., Hao, M., Li, Z., Zhang, C., Feng, S., & Wang, S. (2023) · European Journal of Clinical Microbiology & Infectious Diseases · doi:10.1007/s10096-023-04736-0 · Cited by 6

A Somatic BRCA2-Mutated Pancreatic Adenocarcinoma With Sustained Exceptional Response to Modified FOLFIRINOX

Jamison, J. K. R., May, M. S., Raufi, A. G., Luk, L., Wong, W., Mundi, P. S., & Manji, G. A. (2024) · The Oncologist · doi:10.1093/oncolo/oyad315 · Cited by 6

Molecular mechanism of type ib MET inhibitors and their potential for CNS tumors

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Is Cocaine Protonated When it Binds to the Dopamine Transporter?

Gram, M. L., Warren, J., Madsen, E. L., Nielsen, J. C., Loland, C. J., & Bols, M. (2025) · JACS Au · doi:10.1021/jacsau.4c00952 · Cited by 5

OTSSP167 suppresses TNBC brain metastasis via ROS-driven P38/JNK and FAK/ERK pathways

Tang, D., Xu, C., Jiang, Z., Meng, Z., Zhang, M., Fan, F., & Liu, H. (2025) · European Journal of Pharmacology · doi:10.1016/j.ejphar.2025.178017 · Cited by 5

Medicinal chemistry strategies to breach the blood–brain barrier: structural design principles for brain-targeted therapeutics

Gupta, H. K., Jangra, J., Ramesh, V. K., Mahindru, I., & Kumar, R. (2026) · Drug Discovery Today · doi:10.1016/j.drudis.2026.104673 · Cited by 6

From the Gut to the Brain: Modeling Intestinal Absorption and Assessing Blood–Brain-Barrier Permeability of Small-Molecule Drugs by IAM Chromatography

Simić, S., Kalaba, P., Wackerlig, J., & Langer, T. (2026) · ACS Omega · doi:10.1021/acsomega.6c00701 · Cited by 5

Development of [18F]Thiazolylacylaminopyridine-Based Glycogen synthase Kinase-3β ligands for positron emission tomography imaging

Jia, J., Yi, L., Zhu, X., Yang, M., Qiu, D., Zhao, Z., & Peng, Z. (2023) · Bioorganic & Medicinal Chemistry Letters · doi:10.1016/j.bmcl.2023.129263 · Cited by 5

Biomacromolecule-tagged nanoscale constructs for crossing the blood–brain barrier

Odom, T. L., LeBroc, H. D., & Callmann, C. E. (2024) · Nanoscale · doi:10.1039/d3nr06154j · Cited by 5

Discovery of a Novel Dual Targeting Peptide for Human Glioma: From In Silico Simulation to Acting as Targeting Ligand

Aminabad, N. S., Saeedi, Y., Adiban, J., Nemati, M., Shaterabadi, D., Najafi, F., Rahbarghazi‬, R., Talebi, M., & Zarebkohan, A. (2024) · Advanced Pharmaceutical Bulletin · doi:10.34172/apb.2024.033 · Cited by 5

Anticonvulsant Potential and Toxicological Profile of Verbesina persicifolia Leaf Extracts: Evaluation in Zebrafish Seizure and Artemia salina Toxicity Models

López-Rosas, C. A., González-Periañez, S., Pawar, T. J., Zurutuza-Lorméndez, J. I., Ramos-Morales, F. R., Olivares-Romero, J. L., Saavedra-Vélez, M. V., & Hernández-Rosas, F. (2025) · Plants · doi:10.3390/plants14071078 · Cited by 5

Decoding the neuroprotective potential of hesperidin: Insights into Alzheimer’s disease

Chauhan, P., Vadia, N., Ballal, S., Joshi, K. K., Maharana, L., Chauhan, A. S., Abomughaid, M. M., Lakhanpal, S., Avinash, D., Thakur, K., et al. (2025) · Neuroscience · doi:10.1016/j.neuroscience.2025.09.028 · Cited by 7

Novel terpestacin derivatives with l-amino acid residue as anticancer agents against U87MG-derived glioblastoma stem cells

Liao, S., Yuk, N., Kim, Y. J., Xu, H., Li, X., Wang, L., Liu, Y., & Jung, H. J. (2023) · Bioorganic Chemistry · doi:10.1016/j.bioorg.2023.106392 · Cited by 5

Design, synthesis and the evaluation of cholinesterase inhibition and blood‐brain permeability of daidzein derivatives or analogs

Wang, Y., Gao, X., Li, X., Ding, Y. J., Shi, Q. X., Yang, Z., Peng, D., & Liu, H. (2023) · Chemical Biology & Drug Design · doi:10.1111/cbdd.14279 · Cited by 5

Conception, Synthesis and In silico Assessment of New Morpholine-Containing Compounds Against Human Legumain and Cholinesterase Enzymes

Abdelli, A., Ouni, S., M’rabet, H., Efrit, M. L., & Prim, D. (2023) · Chemistry Africa · doi:10.1007/s42250-023-00783-4 · Cited by 5

The synthesis and evaluation of novel BPA derivatives for enhanced blood-brain barrier penetration and boron neutron capture therapy

Mo, S., Wang, Z., Ding, D., Yan, Z., Dai, Y., Zhang, J., Liu, H., Liang, T., Tong, J., Li, Z., et al. (2024) · Chinese Chemical Letters · doi:10.1016/j.cclet.2024.110190 · Cited by 5

Helicase–primase inhibitors for the treatment of herpes simplex virus infections – patent evaluation of WO2023/225162 from Gilead Sciences Inc

Gege, C., & Kleymann, G. (2024) · Expert Opinion on Therapeutic Patents · doi:10.1080/13543776.2024.2403618 · Cited by 5

BBB-Permeable PROTACs: Where Do We Stand?

Francisco, S., Apprato, G., Sebastiano, M. R., Ermondi, G., & Caron, G. (2026) · ACS Medicinal Chemistry Letters · doi:10.1021/acsmedchemlett.5c00768 · Cited by 6

Interpretable Multimodal Deep Ensemble Framework Dissecting Bloodbrain Barrier Permeability with Molecular Features

Feng, D., Guan, L., Sun, Y., Qi, B., & Zou, Y. F. (2025) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5c01077 · Cited by 4

Procyanidin B3 and Its Derivatives Alleviate Neuronal Injury by Targeting G3BP1 for Ischemic Stroke Therapy

Zhang, H., Zhang, Y., Chen, Y., Zhong, W., Tan, S., Wang, J., Yan, H., Yan, N., Lin, M., Liu, X., et al. (2025) · Advanced Science · doi:10.1002/advs.202509781 · Cited by 4

Ester Prodrug NLRP3 Inflammasome Inhibitor NT-0796 is Brain Active due to Activation by Local Expression of Carboxylesterase-1

Digby, Z., Diamond, C., Wescott, H., Smolak, P. J., Thornton, P., Lindsay, N. A., Gabel, C. A., Clarke, N. P., & Watt, A. P. (2026) · ACS Chemical Neuroscience · doi:10.1021/acschemneuro.5c00843 · Cited by 4

A Computational Approach of Anti-diabetic Potential Evaluation of Flower and Seed of Nyctanthes arbor tristis Linn

Shrestha, R. L. S., Parajuli, N., Neupane, P., Dhital, S., Maharjan, B., Shrestha, T., Bharati, S., Marasini, B. P., & Subin, J. A. (2024) · Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry : · doi:10.33435/tcandtc.1487560 · Cited by 4

Optimization of Potent, Efficacious, Selective and Blood–Brain Barrier Penetrating Inhibitors Targeting EGFR Exon20 Insertion Mutations

Thomson, C., Braybrooke, E. L., Colclough, N., Davies, N. L., Floc’h, N., Greenwood, R. D. R., Guerot, C. M., Hargreaves, D., Johnström, P., Khurana, P., et al. (2024) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.4c01792 · Cited by 4

Synthesis and biological evaluation of indane-based fluorescent probes for detection of amyloid-β aggregates in Alzheimer’s disease

Lee, H., Kim, Y., Aziz, H., Kang, D.-M., Lee, J., Lee, S., Jung, S. H., Hyeon, S., Choo, H., Nam, G., et al. (2023) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2023.117513 · Cited by 4

Can Targeted Protein Degradation Technology Provide a Potential Breakthrough in the Development of Anti-AD Drugs?

Xiong, B., Song, Z., Wang, L., Zhang, A., Zhou, Y., Zheng, N., Wei, Y., Chen, Y., & Sun, H. (2024) · ACS Chemical Neuroscience · doi:10.1021/acschemneuro.4c00590 · Cited by 4

Kinase Inhibitors for the Treatment of Brain Diseases

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Structure-Property Relationships Reported for the New Drugs Approved in 2024

Choi, K. (2025) · Mini-Reviews in Medicinal Chemistry · doi:10.2174/0113895575390155250711072709 · Cited by 3

Small-molecule self-assembled nanodrugs: Molecular design, assembly dynamics and biomedical applications

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Opportunities and Challenges in Precision Neurotherapeutics

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Peptide modified lipid nanoparticles Co-Delivering IL-12 mRNA and PD-L1 siRNA for glioblastoma immunotherapy

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Illuminating spatial pharmacology with in situ drug imaging

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Modulation of Amyloid and Tau Aggregation to Alleviate Cognitive Impairment in a Transgenic Mouse Model of Alzheimer’s Disease

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Bidirectional transport studies of flavonoids from Alpiniae oxyphyllae fructus by in vitro inflammatory blood–brain barrier model combined with UHPLC-MS/MS analysis

Wang, Y., Chen, X., Zhou, F., Pan, M., Huang, Y., Tsunoda, M., Zhang, Y., Yang, H., Li, L., & Song, Y. (2025) · Journal of Chromatography B · doi:10.1016/j.jchromb.2025.124471 · Cited by 3

A Self‐immobilizing PET Tracer for Imaging of H2O2 Level in the Brain

Li, K., Zhu, S., Peng, Y., Qiu, L., & Lin, J. (2025) · Chinese Journal of Chemistry · doi:10.1002/cjoc.70059 · Cited by 3

Investigating experimental vs. Predicted pKa values for PET radiotracer

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Nano‐Engineering in Traumatic Brain Injury

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Novel copper complex inhibits the proteasome in skin squamous cell carcinoma induced by DMBA in mice

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Synthesis, biological activity, X-ray crystallographic, molecular docking and molecular dynamics simulation studies of pyrazole-1,3,5-triazine derivatives as potential butyrylcholinesterase inhibitors

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In vitro and in silico approaches to the antidiabetic potential of brown seaweed Spatoglossum asperum by targeting α-amylase and α-glucosidase enzymes

Roshni, T. R., Divya, P. V., & Sanilkumar, M. G. (2025) · Food Bioscience · doi:10.1016/j.fbio.2025.107296 · Cited by 3

Discovery of a brain-penetrant fourth-generation EGFR inhibitor to overcome the human triple (L858R/T790 M/C797S) mutation

Zhao, L., Zhong, Y. S., Shi, J., Xie, P., & Wang, G. (2025) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2025.118256 · Cited by 2

Psychedelics in Multiple Sclerosis: Mechanisms, Challenges, and Prospects for Neuroimmune Modulation and Repair

Anchesi, I., Astorino, M. F., Raffaele, I., Donato, D. S., Silvestro, S., Minuti, A., Calabrò, M., Scuruchi, M., & Cipriano, G. L. (2025) · Cells · doi:10.3390/cells14231872 · Cited by 2

Vebreltinib for Previously Treated Astrocytoma, IDH -Mutant, Grade 4, and Glioblastoma, IDH Wild-Type with PTPRZ1–MET Fusion Gene: A Multicenter, Phase III Randomized, Open-Label Trial

Bao, Z., Xue, Y., Liu, Y., Li, S., Wang, L., Qu, Y., Mou, Y., Yu, R., Wu, J., Yao, Y., et al. (2026) · 癌症：英文版 · doi:10.34133/cancomm.0019 · Cited by 2

Tocilizumab-loaded nanoparticles block IL-6R and reduce edema after intracerebral hemorrhage

Ma, S., Lin, Q., Xue, D., Li, L., Liu, H., Guo, H., Sun, F., Dong, J., Guo, C., Han, L., et al. (2026) · Journal of Advanced Research · doi:10.1016/j.jare.2026.02.026 · Cited by 3

Magnetic traction and molecular lock-key: Nano-intelligent nanobot overcomes glioblastoma ferroptosis resistance to activate ferroptosis-immune

Ye, P., Su, T., Wang, K., Yu, D., Chao, M., Fan, L., Wu, G., Wang, G., Gao, F., & Hua, L. (2026) · Chemical Engineering Journal · doi:10.1016/j.cej.2026.174160 · Cited by 3

Discovery of Peripherally Restricted Indazole-Based Phosphodiesterase 4B Inhibitors Targeting the C-terminal Regulatory Helix for Treating Acute Lung Injury

Zhi, Y., Ma, D., Fan, S., Zhou, W., li, Y., Zhou, Y., Che, H., Yang, G., Sun, M., Yao, J., et al. (2026) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.5c03239 · Cited by 2

Recent advances in self-assembled nanoplatforms for central nervous system disorders therapy: Design principles, multifunctional strategies, and therapeutic applications

Zhang, W., Wan, L., Chen, Y., Li, S., & Mao, Y. (2026) · Materials Today Bio · doi:10.1016/j.mtbio.2026.103083 · Cited by 3

Discovery of Potent and Orally Bioavailable Novel Cluster of Differentiation 38 (CD38) Small Molecule Inhibitors

Shiroodi, R., Montavon, T. J., Nelson, B. M., Randolph, J. T., O’Flynn, D. E., Iu, L., Hutchins, C. W., Baikstis, T., Izquierdo, J., Smyth, D., et al. (2026) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.6c00171 · Cited by 2

Peptide-Based Delivery Systems: Selected Insights into Cell-Penetrating Peptides

Adam, H., Abdollahi, S., & Musaimi, O. A. (2026) · ACS Chemical Neuroscience · doi:10.1021/acschemneuro.6c00266 · Cited by 3

Design, Synthesis, and Bioactivity Evaluation of Novel Rosin Diterpenoid Derivatives as Potential Anti‐glioma Agents

Ou, J., Tan, W., Chen, G., Yang, X., Luo, Y., Jin, X., & Ye, L. (2023) · Chemistry & Biodiversity · doi:10.1002/cbdv.202300942 · Cited by 2

Transferrin‐Based Bismuth Nanoparticles for Radiotherapy with Immunomodulation Against Orthotopic Glioma

Huang, X., Ge, W., Li, S., Huang, R., & Wang, F. (2025) · Advanced Healthcare Materials · doi:10.1002/adhm.202404144 · Cited by 3

Development and preclinical evaluation of a gallium-68 labeled novel diagnostic tracer for visualizing ALK expression in tumor

Yu, Z.-P., Sun, K., Zhang, D., Yu, Z., Chen, D., Zhu, H., Si, H., & Dai, P. (2025) · European Journal of Pharmaceutical Sciences · doi:10.1016/j.ejps.2025.107087 · Cited by 2

Breaking through the blood-brain barrier for different kinds of drugs: challenges, solutions, and perspectives

She, P., Ao, X., Zhan, X., Zhou, W., Cheng, Y., Yang, H. J., Wu, S., Zhang, X., Peng, W., & Wang, J. (2024) · BME Horizon · doi:10.70401/bmeh.2024.124 · Cited by 2

BB-SAR: An Application for Data-driven Analysis and Rational Design of Medicinal Chemistry Series

Chevillard, F., Hell, S. M., & Liberatore, E. (2025) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.4c02121 · Cited by 1

Isoxazolidinyl-Based Nitrogen Heterocycles: Design, Synthesis, and in Silico Evaluation for EGFR Tyrosine Kinase Inhibition

Jmaï, M., Souii, I., & M’rabet, H. (2025) · Chemistry Africa · doi:10.1007/s42250-025-01414-w · Cited by 1

Neurobiological mechanisms and recent advances in drug-based therapeutics in depression

Ahmadnia, H., Abdollahzadeh, R., Hatami, H., Masoumi, S., Moezzi, S. M. I., Shahsavari, K., Khanavi, M., Yazarlu, O., Majd, M. T., & Hasanpour, M. (2025) · Neuroscience · doi:10.1016/j.neuroscience.2025.11.002 · Cited by 1

Bioinspired molecular logic gate for sequential monitoring of ROS and tyrosine hydroxylase activity in hypertension

Li, L., Yao, J.-Y., Xu, J.-X., Zeng, X., Wang, X., Shi, J., Kong, Q.-Q., & Li, K. (2025) · Sensors and Actuators B Chemical · doi:10.1016/j.snb.2025.138361 · Cited by 1

Delivery and Developmental Strategies for Enhanced Blood–Brain Barrier Permeation—A Review

Selvaraj, P., Ravindran, C. C., Balasubramaniam, A. K., Shankar, P. R., Thirunavukkarasu, M. B., & Pushpanathan, M. S. (2025) · ChemistrySelect · doi:10.1002/slct.202505570 · Cited by 2

Metabolic reprogramming in sepsis-associated encephalopathy: emerging mechanisms, candidate biomarkers, and future therapeutic directions

Huang, M., Qian, W., Lin, D., Zeng, Y., Zhou, Y., Zhang, S., 罗雅玲, Li, Z., & Du, X. (2026) · Frontiers in Medicine · doi:10.3389/fmed.2026.1821690 · Cited by 1

The Role of Hydrogen Bond Donors and Intramolecular Hydrogen Bonding in Modulating Blood–Brain Barrier Permeability: Implications for CNS Drug Design

Novás, M., López, N. B., Santana, L., Uriarte, E. E., & Matos, M. J. (2026) · Molecules · doi:10.3390/molecules31132366 · Cited by 1

Recent Advancements in Drug Delivery Across the Blood–Brain Barrier in Amyotrophic Lateral Sclerosis ( ALS )

Sanghai, N., Pierce, K., Sharma, N. K., Leggett, S., Yadav, T. C., Masrori, P., Atukorallaya, D., Palaniyandi, S., Marcogliese, P. C., & Tranmer, G. K. (2026) · CNS Neuroscience & Therapeutics · doi:10.1002/cns.71078 · Cited by 1

The immunological activities and transcriptome analysis of a potent small-molecule immunomodulator

Tabana, Y., Shahbaz, S., Babu, D., Ahmed, M., Moon, T. C., West, F. G., Fahlman, R. P., Siraki, A. G., Elahi, S., & Barakat, K. (2024) · Medicine in Drug Discovery · doi:10.1016/j.medidd.2024.100178 · Cited by 1

Guanidine-to-piperidine switch affords high affinity small molecule NPFF ligands with preference for NPFF1-R and NPFF2-R subtypes

Galal, K. A., Obeng, S., Pallares, V. L. C., Senetra, A. S., Seabra, M. A. B. L., Awad, A. M., & McCurdy, C. R. (2024) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2024.116330 · Cited by 1

A New Frontier in Phytotherapy: Harnessing the Therapeutic Power of Medicinal Herb-derived miRNAs

Feng, Y. (2024) · Current Pharmaceutical Design · doi:10.2174/0113816128310724240730072626 · Cited by 1

Molecular dynamics simulations of a central nervous system-penetrant drug AZD3759 with lipid bilayer

Liang, Y.-S., Zhi, S., Qiao, Z., & Meng, F. (2022) · Journal of Molecular Modeling · doi:10.1007/s00894-022-05266-w · Cited by 1

Engineered Bioluminescent Indicator Enables the Brain Imaging of Kinase Inhibitors

Ma, Z., & Li, M. (2023) · ACS Central Science · doi:10.1021/acscentsci.3c00367 · Cited by 1

Improving the solubility of pseudo-hydrophobic Alzheimer’s Disease medicinal chemicals through co-crystal formulationPreprint

Tse, A., Janilkarn-Urena, I., Lin, J., Chang, X., Efthymiou, C. G., Idrissova, A., Zhang, M., Williams, C. K., Magaki, S., Vinters, H. V., et al. (2023) · bioRxiv (Cold Spring Harbor Laboratory) · doi:10.1101/2023.04.25.538327 · Cited by 1

Overcoming the Challenges of Multi‐Target‐Directed Ligands for Alzheimer's Disease

Uliassi, E., Pasieka, A., Diamanti, E., & Bolognesi, M. L. (2024) · Wiley eBooks · doi:10.1002/9781394182862.ch14 · Cited by 1

Central Nervous System Drugs

Shen, L. (2025) · Wiley eBooks · doi:10.1002/9781394300150.ch10 · Cited by 1

[Resampling combined with stacking learning for prediction of blood-brain barrier permeability of compounds].

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Investigating impacts of marine sponge derived mycothiazole and its acetylated derivative on mitochondrial function and agingPreprint

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