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Computational study of molecular electrostatic potential, drug likeness screening and structure-activity/property relationships of thiazolidine-2,4-dione derivatives

Abstract : Molecular geometry, electronic properties, effect of the substitution, and structure physical-chemistry relationship for thiazolidine-2,4-dione derivatives have been studied by density functional theory (DFT) theory. In the present work, the calculated values, namely, net charges, molecular electrostatic potential (MESP) contours/surfaces have also been drawn to explain the electronic activity of thiazolidine-2,4-dione, bond lengths, dipole moments, heats of formation, Quantitative structure- activity relationship (QSAR) properties, Lipinski's and Veber's parameters, Ligand efficiency (LE), Lipophilic Efficiency (LipE), etc., are reported and discussed in this paper. Copyright © 2016 American Scientific Publishers.
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01381128
Contributor : Laurent Jonchère <>
Submitted on : Friday, October 14, 2016 - 9:18:27 AM
Last modification on : Friday, July 10, 2020 - 4:26:04 PM

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S. Medjahed, S. Belaidi, S. Djekhaba, N. Tchouar, A. Kerassa. Computational study of molecular electrostatic potential, drug likeness screening and structure-activity/property relationships of thiazolidine-2,4-dione derivatives. Journal of Bionanoscience, 2016, 10 (2), pp.118--126. ⟨10.1166/jbns.2016.1358⟩. ⟨hal-01381128⟩

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