| Title : Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening - Dighe_2016_J.Med.Chem_59_7683 |
| Author(s) : Dighe SN , Deora GS , De la Mora E , Nachon F , Chan S , Parat MO , Brazzolotto X , Ross BP |
| Ref : Journal of Medicinal Chemistry , 59 :7683 , 2016 |
|
Abstract :
Structure-based virtual screening of two libraries containing 567981 molecules was used to discover novel, selective BuChE inhibitors, which are potentially superior symptomatic treatments in late-stage Alzheimer's disease. Compound 16 was identified as a highly selective submicromolar inhibitor of BuChE (huBuChE IC50 = 0.443 muM) with high permeability in the PAMPA-BBB model. The X-ray crystal structure of huBuChE in complex with 16 revealed the atomic-level interactions and offers opportunities for further development of the series. |
| PubMedSearch : Dighe_2016_J.Med.Chem_59_7683 |
| PubMedID: 27405689 |
| Gene_locus related to this paper: human-BCHE |
| Inhibitor | ST052207 |
| Gene_locus | human-BCHE |
| Structure | 5K5E |
Dighe SN, Deora GS, De la Mora E, Nachon F, Chan S, Parat MO, Brazzolotto X, Ross BP (2016)
Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening
Journal of Medicinal Chemistry
59 :7683
Dighe SN, Deora GS, De la Mora E, Nachon F, Chan S, Parat MO, Brazzolotto X, Ross BP (2016)
Journal of Medicinal Chemistry
59 :7683