Binding Mechanism of UAMC-1110 to Fibroblast Activation Protein

A computational study from 2026 investigates the binding mechanism of the fibroblast activation protein inhibitor UAMC-1110. Author Joep W. Wals performed molecular dynamics and QM/MM calculations to elucidate the covalent reaction pathway and protonation routes. The dataset is shared under a CC-BY-NC-4.0 license.

Use Cases

• Model covalent drug binding pathways based on the described reaction mechanism.
• Validate molecular dynamics simulation protocols for enzyme-inhibitor complexes.
• Design new FAP inhibitors based on the identified protonation pathways.
• Study the stability of covalent adducts for theranostic applications.

Strengths

• The description provides a detailed, peer-reviewed-level account of the computational methodology and findings.
• The dataset is associated with a specific, named lead compound (UAMC-1110) and target enzyme (FAP).

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The 29.9 MB size suggests a small dataset, potentially limiting scope.

Provenance

Source

figshare

Collection Method

Computational study using molecular dynamics simulations and QM/MM calculations.

Freshness

Last updated 2026-05-30 19:03:31