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

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