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TitleLeveraging multitargeting BChE-MAO B inhibitors against microglia-related neuroinflammation: in vitro biological evaluation, structure-activity relationships, drug-like properties, and X-ray crystal complexes.
Journal, issue, pagesEur. J. Med. Chem., Vol. 316, Page 118961-118961, Year 2026
Publish dateFeb 24, 2026 (structure data deposition date)
AuthorsRullo, M. / La Spada, G. / Brazzolotto, X. / Marchese, S. / El Idrissi, I.G. / Miciaccia, M. / Colella, M. / Brea, J.M. / Macchia, E. / Loza, M.I. ...Rullo, M. / La Spada, G. / Brazzolotto, X. / Marchese, S. / El Idrissi, I.G. / Miciaccia, M. / Colella, M. / Brea, J.M. / Macchia, E. / Loza, M.I. / Gottinger, A. / Scilimati, A. / Perrone, M.G. / Stefanachi, A. / Binda, C. / Leonetti, F. / Pisani, L.
External linksEur. J. Med. Chem. / PubMed:42241774
MethodsX-ray diffraction
Resolution1.6 - 2.36 Å
Structure data

PDB-28wl:
Crystal structure of human Monoamine Oxidase B (MAO B) in complex with 7-[(4-{[(3,4-dimethoxybenzyl(methyl)amino]methyl}benzyl)oxy]-4-(hydroxymethyl)-2H-chromen-2-one) (LP1488)
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-9rgc:
Recombinant Human Butyrylcholinesterase in complex with LP1488 (7-[(4-{[(3,4-dimethoxybenzyl)(methyl)amino]methyl}benzyl)oxy]-4-(hydroxymethyl)-2H-chromen-2-one)
Method: X-RAY DIFFRACTION / Resolution: 2.36 Å

Chemicals

ChemComp-FAD:
FLAVIN-ADENINE DINUCLEOTIDE / FAD*YM

PDB-1jf0:
The Crystal Structure of Obelin from Obelia geniculata at 1.82 A Resolution

ChemComp-C15:
N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-SIA:
N-acetyl-alpha-neuraminic acid

ChemComp-SO4:
SULFATE ION

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

Source
  • homo sapiens (human)
KeywordsFLAVOPROTEIN / monoamine oxidase / inhibitor / drug design / Alzheimer / multitarget / HYDROLASE / Butyrylcholinesterase / Complex

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