7b0z | pdb_00007b0z

Crystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one

spinqualitylabelsall models 7b0z, resolution 2.10Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2.1Å Ligands: C15, FAD, GOL, SK5 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed A library of monosubstituted chalcones (1-17) bearing electron-donating and electron-withdrawing groups on both aromatic rings were selected. The cell viability on human tumor cell lines was evaluated first. The compounds unable to induce detectable cytotoxicity (1, 13, and 14) were tested using the monoamine oxidase (MAO) activity assay. Interestingly, they inhibit MAO-B, acting as competitive inhibitors, with 13 and 14 showing the best profiles. In particular, 13 exhibited a potency higher than that of safinamide, taken as a reference. Docking studies and crystallographic analysis showed that in human MAO-B 13 binds with the halogen-substituted aromatic ring in the entrance cavity, similar to safinamide, whereas 14 is accommodated in the opposite way. The main conclusion of this cell biology, biochemistry, and structural study is to highlights 13 as a chalcone derivative that is worth consideration for the development of novel MAO-B-selective inhibitors for the treatment of neurodegenerative diseases. Promising Non-cytotoxic Monosubstituted Chalcones to Target Monoamine Oxidase-B.,Iacovino LG, Pinzi L, Facchetti G, Bortolini B, Christodoulou MS, Binda C, Rastelli G, Rimoldi I, Passarella D, Di Paolo ML, Dalla Via L ACS Med Chem Lett. 2021 Jun 14;12(7):1151-1158. doi:, 10.1021/acsmedchemlett.1c00238. eCollection 2021 Jul 8. PMID:34262643 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Monoamine oxidase

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