A quantitative structure-activity relationship study of tetrabutylphosphonium bromide analogs as muscarinic acetylcholine receptors | Zendy

Mehdia Nekoei | Zendy; Mahmoud Salimi | Zendy; Mohsenc Dolatabadi | Zendy; Majid Mohammadhosseini | Zendy

Open Access

A quantitative structure-activity relationship study of tetrabutylphosphonium bromide analogs as muscarinic acetylcholine receptors

Author(s) -

Mehdia Nekoei,

Mahmoud Salimi,

Mohsenc Dolatabadi,

Majid Mohammadhosseini

Publication year - 2011

Publication title -

journal of the serbian chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.227

H-Index - 45

eISSN - 1820-7421

pISSN - 0352-5139

DOI - 10.2298/jsc101122102s

Subject(s) - quantitative structure–activity relationship , chemistry , loo , muscarinic acetylcholine receptor , linear regression , molecular descriptor , test set , acetylcholine , stereochemistry , receptor , mathematics , pharmacology , statistics , biochemistry , biology

Quantitative structure-activity relationship (QSAR) of tetrabutylphosphonium bromide (TBPB) analogs as muscarinic acetylcholine receptors (mAChRs) was studied. A suitable set of molecular descriptors was calculated and stepwise multiple linear regression (SW-MLR) was employed to select those descriptors that resulted in the best fitted models. A MLR model with three selected descriptors was obtained. Furthermore, the MLR model was validated using the leave-one-out (LOO) and leave-group-out (LGO) crossvalidation, and the Y-randomization test. This model, with high statistical significance (R2 train = 0.982, F = 388.715, Q2 LOO = 0.973, Q2 LGO = 0.977 and R2 test = 0.986) could predict the activity of the molecules with a percentage prediction error lower than 5 %.

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