2,859 publications from this institution
Fabrication of highly sensitive (∼5.0108 μA cm<sup>−2</sup> μM<sup>−1</sup>) and selective hydrazine chemical sensor based on wet-chemically prepared Sn/ZnO nanoparticles deposited glassy carbon electrodes with a detection limit as low as 18.95 ± 0.02 pM (at an S/N of 3).
Diabetes is a chronic metabolic disorder of the endocrine system characterized by persistent hyperglycemia appears due to the deficiency or ineffective use of insulin. The glucose level of diabetic patients increases after every meal and medically recommended drugs are used to control hyperglycemia. Alpha-glucosidase inhibitors are used as antidiabetic medicine to delay the hydrolysis of complex carbohydrates. Acarbose, miglitol, and voglibose are commercial drugs but patients suffer side effects of flatulence, bloating, diarrhea, and loss of hunger. To explore a new antidiabetic drug, a series of benzotriazinone carboxamides was synthesized and their alpha-glucosidase inhibition potentials were measured using <i>in vitro</i> experiments. The compounds <b>14k</b> and <b>14l</b> were found to be strong inhibitors compared to the standard drug acarbose with IC<sub>50</sub> values of 27.13 ± 0.12 and 32.14 ± 0.11 μM, respectively. <i>In silico</i> study of <b>14k</b> and <b>14l</b> was carried out using molecular docking to identify the type of interactions developed between these compounds and enzyme sites. Both potent compounds <b>14k</b> and <b>14l</b> exhibited effective docking scores by making their interactions with selected amino acid residues. Chemical hardness and orbital energy gap values were investigated using DFT studies and results depicted affinity of <b>14k</b> and <b>14l</b> towards biological molecules. All computational findings were found to be in good agreement with <i>in vitro</i> results.
In this approach, Ag-doped ZnO nanosheets (Ag/ZnO NSs) were prepared <italic>via</italic> a facile wet-chemical method using reducing agents in an alkaline medium at a low temperature.
The mol-ecule of the title compound, C(8)H(6)N(2)OS(2), has a V shape with two five-membered rings attached to a methyl-ene C atom. All non-H atoms are approximately coplanar (r.m.s. deviation = 0.096 Å). In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds into layers. The thio-phene ring is disordered over two positions; the major orientation has an occupancy of 0.683 (3). is there an intramolecular N---H...S bond?
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
In an effort to provide, assess, and evaluate a theoretical approach which enables designing efficient donor-acceptor dye systems, the electronic structure and optical properties of pyran-squaraine as donor-acceptor dyes used in dye-sensitized solar cells were investigated. Ground state properties have been computed at the B3LYP/6-31+<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M1"><mml:mrow><mml:msup><mml:mrow><mml:mtext>G</mml:mtext></mml:mrow><mml:mrow><mml:mi>*</mml:mi><mml:mi>*</mml:mi></mml:mrow></mml:msup></mml:mrow></mml:math>level of theory. The long-range corrected density functionals CAM-B3LYP, PBEPBE, PBE1PBE (PBE0), and TPSSH with 6-311++<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M2"><mml:mrow><mml:msup><mml:mrow><mml:mtext>G</mml:mtext></mml:mrow><mml:mrow><mml:mi>*</mml:mi><mml:mi>*</mml:mi></mml:mrow></mml:msup></mml:mrow></mml:math>were employed to examine absorption properties of the studied dyes. In an extensive comparison between experimental results and ab initio benchmark calculations, the TPSSH functional with 6-311++<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M3"><mml:mrow><mml:msup><mml:mrow><mml:mtext>G</mml:mtext></mml:mrow><mml:mrow><mml:mi>*</mml:mi><mml:mi>*</mml:mi></mml:mrow></mml:msup></mml:mrow></mml:math>basis set was found to be the most appropriate in describing the electronic properties for the studied pyran and squaraine dyes. Natural transition orbitals (NTO), frontier molecular orbitals (FMO), LUMO, HOMO, and energy gaps, of these dyes, have been analyzed to show their effect on the process of electron injection and dye regeneration. Interaction between HOMO and LUMO of pyran and squaraine dyes was investigated to understand the recombination process and charge-transfer process involving these dyes. Additionally, we performed natural bond orbital (NBO) analysis to investigate the role of charge delocalization and hyperconjugative interactions in the stability of the molecule.
Several Schiff bases 2 have been prepared by the condensation of various methyl ketones 1 with 1,2‐ethylenediamine. Subsequent acylation of these Schiff bases with trifluoroacetic anhydride in THF yields the corresponding trifluoroacetyl derivatives 3 . However, o ‐hydroxy‐ and o ‐methoxy‐substituted derivatives yielded substituted‐trifluoromethylchroman‐4‐ones. Additionally, Schiff bases when reacted with acetic anhydride afforded the C‐acetylated derivatives 4 . The structures of the isolated compounds were fully determined by spectral methods. Preliminary biological screening of the prepared compounds revealed significant cytotoxic and antimicrobial activities.