Ara
Toplam kayıt 4, listelenen: 1-4
Investigation of the usability of some triazole derivative compounds as drug active ingredients by ADME and molecular docking properties
(University Mohammed Premier Oujda, 2022)
In this study, some important ADME parameters such as physicochemical properties, lipophilicity, water solubility, pharmacokinetics, medicinal chemistry and drug-likeness properties of ten triazole derivative compounds, ...
Calculation of thermodynamic properties of the most important forty-seven different solvents to create an information data bank through semi-empirical quantum methods used in determination of theoretical pKa
(Natl Inst Science Communication-Niscair, 2020)
In this study, we have calculated the thermodynamic properties, especially in determining the theoretical acidic properties and pKa values of organic compounds, as enthalpy (Delta H, kcal/mol), heat capacity (C, cal/Kmol), ...
Determination of the pKa value of some 1,2,4-triazol derivatives in forty seven different solvents using semi-empirical quantum methods (PM7, PM6, PM6-DH2, RM1, PM3, AM1, and MNDO) by MOPAC computer program
(Ovidius University Press, 2023)
In this study, we calculated the enthalpy (?H, kcal/mol), entropy (?S, cal/K.mol) and free energy (?G, kcal/mol) thermodynamic values of each molecule for forty-seven different solvent media according to semi-empirical ...
Theoretical determination of electronic, geometric and spectroscopic properties of some 1,2,4-triazol derivatives
(2023)
In this study, molecular geometric optimization of five 4,5-dihydro-1H-1,2,4-triazol-5-one derivative compounds was obtained using Density Functional Theory, (DFT, B3LYP)/ Hartree Fock, (HF, B3LYP) methods on the basis set ...