Search

A novel indigoferamide-A, earlier isolated from the seeds of Indigofera heterantha Wall was characterized using density functional theory, molecular docking and bioassays studies. Density functional theory calculations were performed at B3LYP/6-31G(d,p) to gain geometric insight of the compound. Conformational analyses have been performed around three important dihedral angles to explore the lowest energy structure and conformer. The simulated vibrational spectrum of the compound at B3LYP/6-31G(d,p) was scaled with two scaling factors, and the scaled harmonic vibrations shows nice correlation with the experimental values. 1H and 13C NMR chemical shifts were calculated using Cramer's re-parameterized function W04 at 6- 31G(d,p) basis set. Several conformers lying within 2 kcal mol−1 of the minimum energy conformer were considered; however, the chemical shifts were not significantly different among these conformers. The Gaussian averaged theoretical 1H and 13C chemical shifts correlate nicely with the experimental data. Electronic properties such as band gap, ionization potential and electron affinities were also simulated for the first time, however, no comparison could be made with the experiment. The compound was also screened for urease, antiglycation activities and the theoretical explanation of the results is provided based on molecular docking simulations.

The structural and spectroscopic properties of double gallium atom doped cationic magnesium clusters, Ga 2 Mg n + (n=1–11), are investigated through CALYPSO software based on DFT. As the figure shown below, stability calculations of average binding energy and the second order energy difference for the ground state of Ga 2 Mg n + (n=1–11) clusters show that Ga 2 Mg 7 + is the most stable one, and can therefore be identified as "magic" cluster. Stability calculations (a) average binding energy, (b) the second energy difference for Ga 2 Mg n + clusters. [Display omitted] • Ga 2 Mg n + (n = 1–11) clusters structural evolution are studied. • The charges are transferred from Mg atoms to Ga atoms in Ga 2 Mg n + (n = 1–11) clusters. • Ga 2 Mg 7 + cluster can be identified as "magic" cluster. • The relationship between the high stability of Ga 2 Mg 7 + cluster and its chemical bonding is investigated. Double gallium atoms doped cationic magnesium clusters, Ga 2 Mg n + (n = 1–11), were systematically investigated through CALYPSO software with density functional theory (DFT). The structural growth of the ground state of Ga 2 Mg n + (n = 1–11) clusters is two-dimensional structures (n = 1), tetrahedral-based (n = 2, 3), tent-like (n = 6, 7) and finally cake-like (n = 8, 9, 10, 11). It is found that Ga 2 Mg 7 + cluster is the most stable one, and can therefore be identified as a "magic" cluster. Charge transfer studies showed that the charges are always transferred from magnesium atoms to gallium atoms. The geometric and electronic structure changes of the most stable Ga 2 Mg 7 + ground state isomer in an external electric field were researched. In addition, the relationship between the bond nature of Ga 2 Mg 7 + and its high stability had been studied through MOs and AdNDP. Finally, we obtained theoretical IR and Raman spectra of the average weights for each cluster at room temperature. [ABSTRACT FROM AUTHOR]

A novel indigoferamide-A, earlier isolated from the seeds of Indigofera heterantha Wall was characterized using density functional theory, molecular docking and bioassays studies. Density functional theory calculations were performed at B3LYP/6-31G(d,p) to gain geometric insight of the compound. Conformational analyses have been performed around three important dihedral angles to explore the lowest energy structure and conformer. The simulated vibrational spectrum of the compound at B3LYP/6-31G(d,p) was scaled with two scaling factors, and the scaled harmonic vibrations shows nice correlation with the experimental values. 1 H and 13 C NMR chemical shifts were calculated using Cramer's re-parameterized function W04 at 6- 31G(d,p) basis set. Several conformers lying within 2 kcal mol -1 of the minimum energy conformer were considered; however, the chemical shifts were not significantly different among these conformers. The Gaussian averaged theoretical 1 H and 13 C chemical shifts correlate nicely with the experimental data. Electronic properties such as band gap, ionization potential and electron affinities were also simulated for the first time, however, no comparison could be made with the experiment. The compound was also screened for urease, antiglycation activities and the theoretical explanation of the results is provided based on molecular docking simulations.