STRUCTURAL INVESTIGATION, DRUG LIKENESS SCORING AND STRUCTURE ACTIVITY/PROPERTY RELATIONSHIPS APPLIED ON 1,2,3-THIADIAZOLE DERIVATIVES, WITH KINASE INHIBITORS ACTIVITY

Oualid Oukil , Noureddine Tchouar , Salah Belaidli (1) , Toufik Salah , Mehmet Cinar

1 ISCR - Institut des Sciences Chimiques de Rennes

All calculations and the equilibrium geometries of 1,2,3-thiadiazole have been performed using ab initiolHF, MP2 and DFT methods with different basis sets. The molecular electrostatic potential surface (MESP) that reveals centers of reactivity of the molecule and substitution effects of the molecular system have been studied using the HSAB principle (Hard Soft Acid and Base). Also, the multi-parameter optimization (MPO) methods and structure activity/property relationship studies were carried out on twenty-one molecules of 1,2,3thiadiazole derivatives which are potent VEGFR-2/KDR kinase inhibitors. In the present work results such as net charges, bond lengths, dipole moments, QSAR properties, Lipinski's parameters, Lipophilic Efficiency (LipE), have been calculated and discussed.

Domains: Chemical Sciences

Oualid Oukil, Noureddine Tchouar, Salah Belaidli, Toufik Salah, Mehmet Cinar. STRUCTURAL INVESTIGATION, DRUG LIKENESS SCORING AND STRUCTURE ACTIVITY/PROPERTY RELATIONSHIPS APPLIED ON 1,2,3-THIADIAZOLE DERIVATIVES, WITH KINASE INHIBITORS ACTIVITY. Revue Roumaine de Chimie, 2017, 62 (1), pp.81--92. ⟨hal-01500398⟩