Molecular Docking and DFT Analysis of Thiazolidinone-Bis Schiff Base for anti-Cancer and anti-Urease Activity

Authors : Kenan Gören, Mehmet Bağlan, Ümit Yıldıko, Veysel Tahiroğlu

Pages : 822-834

Doi:10.21597/jist.1416223

View : 47 | Download : 46

Publication Date : 2024-06-01

Article Type : Research Paper

Abstract :This reearch focused on the structural characterization of (2Z,5E)-2-(((E)-benziliden) hidraziniliden)-5-(nitro(fenil)metilen)-3-feniltiazolidin-4-on molecule (Thiazolidinone-Bis Schiff Base). Depending on the molecule\'s stability phase geometry, all analyses have been carried out utilizing the B3PW91 technique with 6-311++G(d,p) and SDD basis sets, for structural characterisation. Many computations were performed in our work, including inter-orbital and inter-orbital bond interactions, HOMO-LUMO energy deficiencies, and electrostatic surface mapping processes of the Thiazolidinone-Bis Schiff Base. In a subsequent investigation, we have used molecular docking to analyze the particular binding place and method of the ligand onto the protein. Schiff Thiazolidinone Molecular docking results against cancer and urease enzymes were obtained.
Keywords : DFT, NBO, MEP, Moleküler yerleştirme, Tiazolidinon bis schiff bazı