Fragment Pharmacophore-Based Screening: An Efficient Approach for Discovery of New Inhibitors of Toll-Like Receptor 5

Science Communicator Platform

Stay connected! Follow us on X network (Twitter):

Share By

Fragment Pharmacophore-Based Screening: An Efficient Approach for Discovery of New Inhibitors of Toll-Like Receptor 5 Publisher Pubmed

Hashemi H¹ ; Hassanzadeh M¹ ; Amanlou M¹

Source: Combinatorial Chemistry and High Throughput Screening Published:2016

Abstract

Aim and objective: Rheumatoid Arthritis (RA) is a progressing autoimmune inflammatory disease of joint, hallmarked by inflammation, pain and atrophy of bones. Toll-like receptor 5 (TLR5) is a novel inflammatory mediator in RA, and TLR5 inhibitors are speculated to have a therapeutic potential for the treatment of RA. Material and method: Here we applied fragment pharmacophore-based virtual screening to identify novel TLR5 ligands. Results: Among compounds collected from Otava peptidomimetic compounds, Maybridge fragment and ZINC libraries, 3355 compounds were selected for docking into the flagellin-binding site of TLR5. 16 compounds with the required interaction, critical amino acid residues and the binding free energies <-7 kcal/mol were identified as potential TLR5 inhibitors, one of which was followed up by molecular dynamics simulation. Conclusion: These compounds open a possibility to discover novel TLR5 inhibitors for the treatment of RA. © 2016 Bentham Science Publishers.

Related Docs

View other Related Docs

1. Combined Virtual Screening, Dft Calculations and Molecular Dynamics Simulations to Discovery of Potent Mmp-9 Inhibitors, Letters in Drug Design and Discovery (2019)

2. Deletion of Loop Fragment Adjacent to Active Site Diminishes the Stability and Activity of Exo-Inulinase, International Journal of Biological Macromolecules (2016)

3. A New Insight Into Mushroom Tyrosinase Inhibitors: Docking, Pharmacophore-Based Virtual Screening, and Molecular Modeling Studies, Journal of Biomolecular Structure and Dynamics (2015)

Experts (# of related papers)

View all Related Experts

Massoud Amanlou (10)

Alireza Foroumadi (3)

Other Related Docs

4. A Comparative Study Based on Docking and Molecular Dynamics Simulations Over Hdac-Tubulin Dual Inhibitors, Journal of Molecular Graphics and Modelling (2016)

5. Epigenetic-Based Cancer Therapeutics: New Potential Hdac8 Inhibitors, Journal of Biomolecular Structure and Dynamics (2022)

6. Structure-Based Pharmacophore Design and Virtual Screening for Novel Potential Inhibitors of Epidermal Growth Factor Receptor As an Approach to Breast Cancer Chemotherapy, Molecular Diversity (2018)

7. Epilepsy and Innate Immune System: A Possible Immunogenic Predisposition and Related Therapeutic Implications, Human Vaccines and Immunotherapeutics (2015)

8. Prediction of Dual Agents As an Activator of Mutant P53 and Inhibitor of Hsp90 by Docking, Molecular Dynamic Simulation and Virtual Screening, Journal of Molecular Graphics and Modelling (2015)

9. The Importance of the Non-Active Site and Non-Periodical Structure Located Histidine Residue Respect to the Structure and Function of Exo-Inulinase, International Journal of Biological Macromolecules (2017)

10. Potent Human Telomerase Inhibitors: Molecular Dynamic Simulations, Multiple Pharmacophore-Based Virtual Screening, and Biochemical Assays, Journal of Chemical Information and Modeling (2015)

11. Discovery of Potential Anti-Ischemic Stroke Agents Through Inhibiting Sulfonylurea Receptor 1 (Sur1): A Pharmacophore-Based Screening, Docking, and Molecular Dynamic Simulation, Biointerface Research in Applied Chemistry (2022)

12. Human Il-2Rα Subunit Binding Modulation of Il-2 Through a Decline in Electrostatic Interactions: A Computational and Experimental Approach, PLoS ONE (2022)

13. Multi-Targeting of K-Ras Domains and Mutations by Peptide and Small Molecule Inhibitors, PLoS Computational Biology (2022)

14. Immunization With Bivalent Flagellin Protects Mice Against Fatal Pseudomonas Aeruginosa Pneumonia, Journal of Immunology Research (2017)

15. Hetero-Annulated Coumarins As New Ache/Buche Inhibitors: Synthesis and Biological Evaluation, Medicinal Chemistry Research (2016)

16. Ofatumumab Monoclonal Antibody Affinity Maturation Through in Silico Modeling, Iranian Biomedical Journal (2018)

17. A Mechanistic Review on Medicinal Plants Used for Rheumatoid Arthritis in Traditional Persian Medicine, Journal of Pharmacy and Pharmacology (2016)

18. The Situation of Chemokine Ligands and Receptors Gene Expression, Following the Oral Administration of Drug Mannuronic Acid in Rheumatoid Arthritis Patients, Recent Patents on Inflammation and Allergy Drug Discovery (2020)

19. Synthesis of New 3-Arylcoumarins Bearing N-Benzyl Triazole Moiety: Dual Lipoxygenase and Butyrylcholinesterase Inhibitors With Anti-Amyloid Aggregation and Neuroprotective Properties Against Alzheimer’S Disease, Frontiers in Chemistry (2022)

20. Synthesis and Biological Evaluation of 5-Benzylidenerhodanine-3-Acetic Acid Derivatives As Ache and 15-Lox Inhibitors, Journal of Enzyme Inhibition and Medicinal Chemistry (2015)

Style	Citing Format
MLA	Hashemi H, Hassanzadeh M, Amanlou M. "Fragment Pharmacophore-Based Screening: An Efficient Approach for Discovery of New Inhibitors of Toll-Like Receptor 5." Combinatorial Chemistry and High Throughput Screening, vol. 19, no. 10, 2016, pp. 834-840.
APA	Hashemi H, Hassanzadeh M, Amanlou M (2016). Fragment Pharmacophore-Based Screening: An Efficient Approach for Discovery of New Inhibitors of Toll-Like Receptor 5. Combinatorial Chemistry and High Throughput Screening, 19(10), 834-840.
Chicago	Hashemi H, Hassanzadeh M, Amanlou M. "Fragment Pharmacophore-Based Screening: An Efficient Approach for Discovery of New Inhibitors of Toll-Like Receptor 5." Combinatorial Chemistry and High Throughput Screening 19, no. 10 (2016): 834-840.
Harvard	Hashemi H, Hassanzadeh M, Amanlou M (2016) 'Fragment Pharmacophore-Based Screening: An Efficient Approach for Discovery of New Inhibitors of Toll-Like Receptor 5', Combinatorial Chemistry and High Throughput Screening, 19(10), pp. 834-840.
Vancouver	Hashemi H, Hassanzadeh M, Amanlou M. Fragment Pharmacophore-Based Screening: An Efficient Approach for Discovery of New Inhibitors of Toll-Like Receptor 5. Combinatorial Chemistry and High Throughput Screening. 2016;19(10):834-840.
BibTex	@article{ author = {Hashemi H and Hassanzadeh M and Amanlou M}, title = {Fragment Pharmacophore-Based Screening: An Efficient Approach for Discovery of New Inhibitors of Toll-Like Receptor 5}, journal = {Combinatorial Chemistry and High Throughput Screening}, volume = {19}, number = {10}, pages = {834-840}, year = {2016} }
RIS	TY - JOUR AU - Hashemi H AU - Hassanzadeh M AU - Amanlou M TI - Fragment Pharmacophore-Based Screening: An Efficient Approach for Discovery of New Inhibitors of Toll-Like Receptor 5 JO - Combinatorial Chemistry and High Throughput Screening VL - 19 IS - 10 SP - 834 EP - 840 PY - 2016 ER -

Science Communicator Platform

Authors

Abstract