ArticleiScience2024
Elucidating the linagliptin and fibroblast activation protein binding mechanism through molecular dynamics and binding free energy analysis.
Article in iScience, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Molecular Modeling of N-Acetylglucosamine Binding to the I154R Mutant of NAGLU: Pathogenic Insights into Sanfilippo Syndrome Type B.International journal of molecular sciences · 2026Article
- A structure-based virtual screening approach to identify novel anaplastic lymphoma kinase inhibitors.Journal of molecular modeling · 2026Article
- Computational identification and mechanistic characterization of natural product binders targeting the PDE6D prenyl binding tunnel.Scientific reports · 2026Article
- Designing novel linagliptin analogs through combined generative artificial intelligence, molecular docking, molecular dynamics simulation, and binding energy estimation for targeting fibroblast activation protein.Frontiers in chemistry · 2026Article
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Authors and funding
13 authors.
Funding
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Abstract
Fibroblast activation protein (FAP) is highly expressed in solid tumors and may be a potential diagnostic and therapeutic target in solid cancers. Linagliptin inhibits FAP; however, the interaction mechanism between linagliptin and FAP remains unclear. In this study, the binding free energy for linagliptin with human FAP was estimated at -13.66 kcal/mol, and the dissociation constant was 243 nM based on surface plasmon resonance analyses. E203, E204, and Y656 formed hydrogen bonds with ammonium. Y625 formed an unstable hydrogen bond with the carbonyl group. W623 and Y541 interacted with the quinazoline and pyrimidine-2,4-dione rings, respectively, via π-π interactions. The butyne group formed hydrophobic interactions with residues V650, Y653, Y656, and Y660. ZINC000299754517 and ZINC000299754576 were identified as potential FAP inhibitors. The R1 and R4 regions of linagliptin could be optimized to increase its FAP binding affinity. These findings can guide linagliptin structural optimization to improve its FAP binding affinity.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.