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

S. Medjahed (1) , S. Belaidi (2) , S. Djekhaba , N. Tchouar (1, 3) , A. Kerassa

1 LAMOSI - Laboratoire de Modélisation et Optimisation des Systèmes Industriels
2 ISCR - Institut des Sciences Chimiques de Rennes
3 Département de Chimie Physique

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.

Keywords: Computation theory; Computational chemistry; Efficiency; Electronic properties; Electrostatics; Molecular interactions; Physical chemistry; Computational studies; Lipinski Rule; MESP; Molecular electrostatic potentials; Molecular geometries; QSAR Properties; Quantitative structure-activity relationships; Thiazolidines; Density functional theory

Domains: Chemical Sciences

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⟩