Models, Molecular
Models, Molecular

Modeling Active-State Conformations of G-Protein-Coupled Receptors Using AlphaFold2 via Template Bias and Explicit Protein Constrains.

AlphaFold2 and other deep learning tools represent the state of the art for protein structure prediction; however, they are still limited in their ability to model multiple …

Chiesa, L.
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Benchmarking

Benchmarking AlphaFold-Generated Structures of Chemokine-Chemokine Receptor Complexes.

AlphaFold and AlphaFold-Multimer have become two essential tools for the modeling of unknown structures of proteins and protein complexes.

Urvas, L.
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Adhesins, Bacterial/*Metabolism

Targeting the Central Pocket of the Pseudomonas aeruginosa Lectin LecA.

Pseudomonas aeruginosa is an opportunistic ESKAPE pathogen that produces two lectins, LecA and LecB, as part of its large arsenal of virulence factors.

Siebs, E.
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Adhesins, Bacterial/Chemistry/*Metabolism

Non-Carbohydrate Glycomimetics as Inhibitors of Calcium(II)-Binding Lectins.

Because of the antimicrobial resistance crisis, lectins are considered novel drug targets.

Kuhaudomlarp, S.
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Albumin-Binding Prodrugs

Novel auristatin E-based albumin-binding prodrugs with superior anticancer efficacy in vivo compared to the parent compound

Auristatins are a class of highly cytotoxic tubulin-disrupting peptides, which have shown limited therapeutic effect as free agents in clinical trials.

Pes, L.
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Administration, Oral

Discovery of a Locally and Orally Active CXCL12 Neutraligand (LIT-927) with Anti-inflammatory Effect in a Murine Model of Allergic Airway Hypereosinophilia

We previously reported Chalcone-4 (1) that binds the chemokine CXCL12, not its cognate receptors CXCR4 or CXCR7, and neutralizes its biological activity.

Regenass, P.
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