5–8 Moreover, the carbohydrazide small molecule function as an essential pharmacophore in many therapeutically valuable materials, for example, the antiviral, antibacterial and antitubercular biological activities were dramatically increased by inserting the thiophene-carbohydrazide in the structure of big molecules. 2–4 The presence of oxygen, nitrogen and sulfur as electron-donor atoms in the backbone of thiophene-2-carbohydrazide exhibit broad types of hydrogen bonds which enhance the structural therapeutic effects and variety of its pharmaceutical activities like: antitumor, antifungal and anti-HIV. 1–3 Thiophene-2-carbohydrazide as a N–S–O-chelate small molecule ligand and its metal ion complexes have some wide applications, mainly catalytic, biological and industrial. Introduction Methods to prepare hydrazides/hydrazide-derivatives of –C( O)–NH–N as general framework and active intermediate compounds have been recently reported for the synthesis and development of several types of N–N donor ligands. FWO and KAS isoconversional kinetic methods were applied, and the thermal behavior and estimated E a– α relations were determined. The thiophene-2-carbohydrazide isomers together with their prototropic ( E)/( Z)-thiophene-2-carbohydrazonic acid tautomers were docked against 1BNA DNA.
RABATY ENDO MANUAL
The manual and calculated electronic parameters such as, frontier molecular orbital energies, excitation energy, absorption, dipole moment, DOS, GRD quantum parameters and TD-SCF/B3LYP were DFT computed. Several H-bond interactions were detected in the crystal lattice experimentally using the XRD-packing model then correlated to MEP and HSA calculations. The DFT-structure parameters were compared to their corresponding XRD-experimental parameters. The endo-isomer amide structure of thiophene-2-carbohydrazide was proved by XRD and is considered to be the kinetically favored isomer. The amide imidic thiophene-2-carbohydrazide prototropic tautomerization via single proton intramigration was computed using the DFT B3LYP/6-311G(d,p) level of theory. Thiophene-2-carbohydrazide as a novel small-molecule amide tautomer has been synthesized with an acceptable yield under microwave radiation (MW) conditions.
0 kommentar(er)
