Binding and structure-kinetic relationship analysis of selective TLR4-targeted immunosuppressive self-assembling heparin nanoparticles

Babazada, Hasan; Yanamoto, Shinya; Hashida, Mitsuru; Yamashita, Fumiyoshi

doi:10.1016/j.ijpharm.2018.09.054

Cited by 8 publications

(2 citation statements)

References 30 publications

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“…In another study, it was demonstrated that heparin-based nanoparticles bind to TLR4-MD2 and inhibit NF-kB activation in macrophages [69]. With the help of computational techniques, the binding mode of the nanoparticle and TLR4-MD2 complex was analyzed, and the interacting residues of TLR4 and MD2 were highlighted [69].…”

Section: Miscellaneous Tlr4-related Agentsmentioning

confidence: 99%

TLR4-Targeting Therapeutics: Structural Basis and Computer-Aided Drug Discovery Approaches

2020

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The integration of computational techniques into drug development has led to a substantial increase in the knowledge of structural, chemical, and biological data. These techniques are useful for handling the big data generated by empirical and clinical studies. Over the last few years, computer-aided drug discovery methods such as virtual screening, pharmacophore modeling, quantitative structure-activity relationship analysis, and molecular docking have been employed by pharmaceutical companies and academic researchers for the development of pharmacologically active drugs. Toll-like receptors (TLRs) play a vital role in various inflammatory, autoimmune, and neurodegenerative disorders such as sepsis, rheumatoid arthritis, inflammatory bowel disease, Alzheimer’s disease, multiple sclerosis, cancer, and systemic lupus erythematosus. TLRs, particularly TLR4, have been identified as potential drug targets for the treatment of these diseases, and several relevant compounds are under preclinical and clinical evaluation. This review covers the reported computational studies and techniques that have provided insights into TLR4-targeting therapeutics. Furthermore, this article provides an overview of the computational methods that can benefit a broad audience in this field and help with the development of novel drugs for TLR-related disorders.

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Section: Miscellaneous Tlr4-related Agentsmentioning

confidence: 99%

TLR4-Targeting Therapeutics: Structural Basis and Computer-Aided Drug Discovery Approaches

2020

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“…In Figure A1 of Appendix A , for GAH, the major characteristic absorptions appeared at 3301 cm −1 (the –NH and –OH vibrations), 2941 cm −1 (the C–H vibration), 1615 cm − 1 and 1080 cm − 1 (the C–O stretching vibration) [ 8 ]. For Heps, the characteristic absorption bands were 784 cm −1 and 3447 cm −1 (–OH and –NH stretching vibrations), and the absorption bands appeared at 2948 cm −1 (the C–H stretching vibration), 1646 cm −1 (the C=O stretching vibration of uronic acid), 1240 cm −1 (the S=O stretching vibration), 1417 cm −1 (the COO– vibration), 1057 cm −1 (the C–O–C vibration) and 750~800 cm −1 (the C–O–S stretching vibration of aminohexose sulfate group), respectively [ 18 , 31 ]. For GHS, the major characteristic absorptions appeared at 3441 cm −1 , 2940 cm −1 , 1647 cm −1 , 1416 cm −1 , 1237 cm −1 , 1055 cm −1 and 782 cm −1 .…”

Section: Resultsmentioning

confidence: 99%

Preparation, Anticoagulant and Antioxidant Properties of Glucosamine-Heparin Salt

Miao

Tan

et al. 2022

Marine Drugs

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Excessive inorganic ions in vivo may lead to electrolyte disorders and induce damage to the human body. Therefore, preparation of enhanced bioactivity compounds, composed of activated organic cations and organic anions, is of great interest among researchers. In this work, glucosamine-heparin salt (GHS) was primarily synthesized with positively charged glucosamine hydrochloride (GAH) and negatively charged heparin sodium (Heps) by ion exchange method. Then, the detailed structural information of the GHS was characterized by FTIR, 1H NMR spectroscopy and ICP-MS. In addition, its anticoagulant potency and antioxidant properties were evaluated, respectively. The results demonstrated that GHS salt achieved enhanced antioxidant activities, including 98.78% of O2•− radical scavenging activity, 91.23% of •OH radical scavenging rate and 66.49% of DPPH radical scavenging capacity at 1.6 mg/mL, severally. Meanwhile, anticoagulant potency (ATTP) of GHS strengthened from 153.10 ± 17.14 to 180.03 ± 6.02 at 0.75 μmol/L. Thus, introducing cationic glucosamine residues into GHS could improve its anticoagulant activity. The findings suggest that GHS product with a small amount of inorganic ions can greatly abate the prime cost of antioxidants and anticoagulants, and has significant economic benefits and practical significance.

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Computational Simulations of Glycan Recognition by Lectins and Other Carbohydrate Binding Proteins

Gómez-Rubio,

Matamoros-Recio,

García-Marín

et al. 2024

Comprehensive Computational Chemistry

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Binding and structure-kinetic relationship analysis of selective TLR4-targeted immunosuppressive self-assembling heparin nanoparticles

Cited by 8 publications

References 30 publications

TLR4-Targeting Therapeutics: Structural Basis and Computer-Aided Drug Discovery Approaches

TLR4-Targeting Therapeutics: Structural Basis and Computer-Aided Drug Discovery Approaches

Preparation, Anticoagulant and Antioxidant Properties of Glucosamine-Heparin Salt

Computational Simulations of Glycan Recognition by Lectins and Other Carbohydrate Binding Proteins

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