US EPA

7418637 

Journal Article 

Prospective atom-based 3D-QSAR model prediction, pharmacophore generation, and molecular docking study of carbamate derivatives as dual inhibitors of AChE and MAO-B for Alzheimer's disease 

Murkute, AA; Singh, B; Kumar, V; Chadha, N; Tiwari, AK; Sehgal, N; Mishra, AK; , 

2014 

1 

Medicinal Chemistry Research
ISSN: 1054-2523
EISSN: 1554-8120 

SPRINGER BIRKHAUSER 

NEW YORK 

23 

3 

1114-1122 

English 

10.1007/s00044-013-0704-3 

WOS:000330768100004 

http://link.springer.com/10.1007/s00044-013-0704-3
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Carbamates are well known for AChE as well as MAO inhibition. In this study, atom-based 3D-QSAR model generation, virtual screening, and molecular docking studies were performed for a known series of 31 carbamate derivatives. The best hypothesis yielded four different pharmacophoric features with statistically significant 3D-QSAR model (correlation coefficient of R (2) = 0.994 for training set molecules and very good predictive powers with Q (2) and Pearson-R were 0.60 and 0.91, respectively). By virtual screening done against Schrodinger database, we identified 11 distinct drug-like molecules binding to both targets AChE and MAO-B efficiently. This generated 3D-QSAR hybrid model for dual enzymes provides basis for new structural scaffold would serve as building blocks in designing drug-like molecules for Alzheimer's disease. 

3D-QSAR; AChE; Alzheimer's disease; MAO-B