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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.
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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.
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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.