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QSAR studies of 1,2,5-thiadiazole derivatives analogues of aceclidine as potent M1 muscarinic agonists

Abstract : In the present study, Quantitative structure-activity relationship (QSAR) study have been performed on twenty molecules of 1,2,5-thiadiazole derivatives. The compounds studied are the analogues of aceclidine as potent M1 muscarinic agonists. A multiple linear regression (MLR) procedure was used to design the relationships between molecular descriptors and biological activity of the 1,2,5- thiadiazole derivatives. The predictivity of the model was estimated by cross-validation with the leave-one-outmethod. Our results suggest a QSAR model based on the following descriptors Log P , HE, Pol, MR, MV, and MW, SAG, and Etotal. High correlation between experimental and predicted activity values was observed, indicating the validation and the good quality of the established QSAR models. © 2018 American Scientific Publishers.
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01740151
Contributor : Laurent Jonchère <>
Submitted on : Wednesday, March 21, 2018 - 3:59:04 PM
Last modification on : Friday, July 10, 2020 - 4:00:30 PM

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Z. Sebaa, N. Tchouar, T. Salah, H. Belaidi, Z. Almi, et al.. QSAR studies of 1,2,5-thiadiazole derivatives analogues of aceclidine as potent M1 muscarinic agonists. Journal of Bionanoscience, 2018, 12 (1), pp.119-126. ⟨10.1166/jbns.2018.1491⟩. ⟨hal-01740151⟩

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