QSAR study of dipeptidyl peptidase-4 inhibitors based on the Monte Carlo method

The Monte Carlo method was used for quantitative structure–activity relationships modeling of 36 quinoline/isoquinoline derivatives acting as dipeptidyl peptidase-4 inhibitors. Quantitative structure–activity relationships models were calculated with the representation of the molecular structure by...

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Bibliographic Details
Published in:Medicinal chemistry research 2017-04, Vol.26 (4), p.796-804
Main Authors: Sokolović, Dušan, Ranković, Jasmina, Stanković, Veroljub, Stefanović, Rade, Karaleić, Sladjan, Mekić, Branimir, Milenković, Vesko, Kocić, Jadranka, Veselinović, Aleksandar M.
Format: Article
Language:English
Subjects:
Biochemistry
Biomedical and Life Sciences
Biomedicine
Cell Biology
Dipeptidyl-peptidase IV
Mathematical models
Molecular structure
Monte Carlo simulation
Original Research
Peptidase
Pharmacology/Toxicology
Structure-activity relationships
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Summary:The Monte Carlo method was used for quantitative structure–activity relationships modeling of 36 quinoline/isoquinoline derivatives acting as dipeptidyl peptidase-4 inhibitors. Quantitative structure–activity relationships models were calculated with the representation of the molecular structure by the simplified molecular input-line entry system with one random split into the training and the test set. The statistical quality of the developed model was good. The best calculated quantitative structure–activity relationships model had the following statistical parameters: r 2  = 0.9573 for the training set and r 2  = 0.9079 for the test set. Structural indicators defined as molecular fragments responsible for increases and decreases in the inhibition activity were calculated. The computer-aided design of new compounds as potential dipeptidyl peptidase-4 inhibitors with the application of defined structural alerts was presented.
ISSN:1054-2523
1554-8120
DOI:10.1007/s00044-017-1792-2