Structural highlights
6sbq is a 1 chain structure. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
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| Ligands: | , , , , |
| Activity: | Membrane alanyl aminopeptidase, with EC number 3.4.11.2 |
| Resources: | FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT |
Publication Abstract from PubMed
Aminobenzosuberone-based PfA-M1 inhibitors were explored as novel antimalarial agents against two different Plasmodium falciparum strains. The 4-phenyl derivative 7c exhibited the most encouraging growth inhibitory activity with IC50 values of 6.5-11.2 microM. X-ray crystal structures and early assessment of DMPK/ADME-Tox parameters allowed us to initiate structure-based drug design approach and understand the liabilities (such as potential metabolic and aqueous solubility issues) as well as identify the opportunities for improvement of this aminobenzosuberone series. It also suggested that compound 7c should be regarded as an attractive chemical tool to investigate the different biological roles of this multifunctional PfA-M1 protein.
Aminobenzosuberone derivatives as PfA-M1 inhibitors: Molecular recognition and antiplasmodial evaluation.,Salomon E, Schmitt M, Mouray E, McEwen AG, Bounaadja L, Torchy M, Poussin-Courmontagne P, Alavi S, Tarnus C, Cavarelli J, Florent I, Albrecht S Bioorg Chem. 2020 Mar 11;98:103750. doi: 10.1016/j.bioorg.2020.103750. PMID:32182520[1]
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
References
- ↑ Salomon E, Schmitt M, Mouray E, McEwen AG, Bounaadja L, Torchy M, Poussin-Courmontagne P, Alavi S, Tarnus C, Cavarelli J, Florent I, Albrecht S. Aminobenzosuberone derivatives as PfA-M1 inhibitors: Molecular recognition and antiplasmodial evaluation. Bioorg Chem. 2020 Mar 11;98:103750. doi: 10.1016/j.bioorg.2020.103750. PMID:32182520 doi:http://dx.doi.org/10.1016/j.bioorg.2020.103750
