DFT Computations and Molecular Docking Studies of 3-(6-(3-aminophenyl)thiazolo[1,2,4]triazol-2-yl)-2H-chromen-2-one(ATTC) Molecule

Authors : Mehmet BAĞLAN, Kenan GÖREN, Ümit YILDIKO

Pages : 11-19

Doi:10.17350/HJSE19030000286

View : 36 | Download : 10

Publication Date : 2023-03-31

Article Type : Research Paper

Abstract :In this study, theoretic analyses were executed on the optimized geometric structure of 3-insert ignore into journalissuearticles values(6-insert ignore into journalissuearticles values(3-aminophenyl);thiazolo[3,2-b][1.2.4]triazol-2-yl);-2H-chromen-2-one insert ignore into journalissuearticles values(ATTC);. The basis sets for these theoretical research were B3LYP/DGDZVP and B3LYP/6-311Ginsert ignore into journalissuearticles values(d,p);. To determine the stability and molecular reactiveness of the molecule, energy range, the HOMO-LUMO energies, softhood insert ignore into journalissuearticles values(s);, hardhood insert ignore into journalissuearticles values(η);, electronic negativity insert ignore into journalissuearticles values(χ);, and chemical potential insert ignore into journalissuearticles values(μ); characteristics were employed. The second array decay energy Einsert ignore into journalissuearticles values(2); values of the molecule, which indicates the ATTC molecule’s the bioactivite, were determined with the native bond orbital insert ignore into journalissuearticles values(NBO); analysis. The ATTC molecule’s the reactive behavior is further studied using simulated the molecular electrostatic potential insert ignore into journalissuearticles values(MEP); surface’s calculations. The overall electron intensity and mulliken atomic charge distribution found by MEP area research gave proof that the molecule\`s reactive area existed. The ATTC molecule will continue to be a crucial therapeutic agent to Alzheimer disease’s the treatment Alzheimer disease thanks to molecular docking study. The highest binding affinity was observed as a docking score of -10,681 Kcal/mol.
Keywords : DFT calculation, FMO, NBO, Molecular docking