Category: benzothiopheneIn 2022 ,《Synthesis of Novel Tritopic Hydrazone Ligands: Spectroscopy, Biological Activity, DFT, and Molecular Docking Studies》 was published in Molecules. The article was written by Rupa, Sharmin Akther; Moni, Rassel Md.; Patwary, Abdul Majed Md.; Mahmud, Mayez Md.; Haque, Aminul Md.; Uddin, Jamal; Abedin, S. M. Tareque. The article contains the following contents:
Polytopic organic ligands with hydrazone moiety are at the forefront of new drug research among many others due to their unique and versatile functionality and ease of strategic ligand design. Quantum chem. calculations of these polyfunctional ligands can be carried out in silico to determine the thermodn. parameters. In this study two new tritopic dihydrazide ligands, N′2, N′6-bis[(1E)-1-(thiophen-2-yl) ethylidene] pyridine-2,6-dicarbohydrazide (L1) and N′2, N′6-bis[(1E)-1-(1H-pyrrol-2-yl) ethylidene] pyridine-2,6-dicarbohydrazide (L2) were successfully prepared by the condensation reaction of pyridine-2,6-dicarboxylic hydrazide with 2-acetylthiophene and 2-acetylpyrrole. The FT-IR, 1H, and 13C NMR, as well as mass spectra of both L1 and L2, were recorded and analyzed. Quantum chem. calculations were performed at the DFT/B3LYP/cc-pvdz/6-311G+(d,p) level of theory to study the mol. geometry, vibrational frequencies, and thermodn. properties including changes of ΔH, ΔS, and ΔG for both the ligands. The optimized vibrational frequency and (1H and 13C) NMR obtained by B3LYP/cc-pvdz/6-311G+(d,p) showed good agreement with exptl. FT-IR and NMR data. Frontier MO (FMO) calculations were also conducted to find the HOMO, LUMO, and HOMO-LUMO gaps of the two synthesized compounds To investigate the biol. activities of the ligands, L1 and L2 were tested using in vitro bioassays against some Gram-neg. and Gram-pos. bacteria and fungus strains. In addition, mol. docking was used to study the mol. behavior of L1 and L2 against tyrosinase from Bacillus megaterium. The outcomes revealed that both L1 and L2 can suppress microbial growth of bacteria and fungi with variable potency. The antibacterial activity results demonstrated the compound L2 to be potentially effective against Bacillus megaterium with inhibition zones of 12 mm while the mol. docking study showed the binding energies for L1 and L2 to be -7.7 and -8.8 kcal mol-1, resp., with tyrosinase from Bacillus megaterium. In addition to this study using 1-Thiophen-2-yl-ethanone, there are many other studies that have used 1-Thiophen-2-yl-ethanone(cas: 88-15-3Category: benzothiophene) was used in this study.
1-Thiophen-2-yl-ethanone(cas: 88-15-3) belongs to thiophenes. Reflecting their high stabilities, thiophenes arise from many reactions involving sulfur sources and hydrocarbons, especially unsaturated ones. Thiophenes are classically prepared by the reaction of 1,4-diketones, diesters, or dicarboxylates with sulfidizing reagents such as P4S10 such as in the Paal-Knorr thiophene synthesis. Category: benzothiophene
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem