“…The C–H...O intermolecular interactions stabilizes the crystal structure (Table S4). The interactions such as C–H...π, C–O...π and π…π also stabilizes the structure, and leads to the R 2 2 (14), R 2 2 (10) and R 2 1 (6) supramolecular synthons [ 51 , 52 , 53 ] as shown in Figure 3 . Figure 3 Intermolecular interactions leading to the supramolecular ring motif.…”
Section: Resultsmentioning
confidence: 99%
“…HSA also revealed the role of C–H...π and π...π interactions in stability of the crystal structure. The shape index, and curvedness generated in the range of -1.0 au to 1.0 au ( Figure 4 b), and -4.0 au to 0.4 au ( Figure 4 c), respectively to analyze the π-stacking interactions [ 53 , 58 , 59 ]. Figure 4 (a) d norm ; (b) shape index; and (c) curvedness mapped with Hirshfeld surface.…”
The current study demonstrates the synthesis of coumarin-triazole hybrids 8 (a-e) in four steps starting from substituted salicylaldehyde 1 (a-e), and diethyl malonate 2. The spectroscopic studies provide the structure proofs of the new compounds, and the molecular structure of an intermediate 3a by crystallographic studies. The crystal structure analysis revealed the C-H...O, C-H... π, CO ...π and π...π molecular interactions. Further, the intermolecular interactions were quantified using Hirshfeld surface analysis and the DFT method B3LYP functional with 6-311þþ G (d,p) basis set was employed to optimize the molecular geometry. The synthesized new coumarintriazole hybrids, 8 (a-e) were screened for their α-amylase inhibitory potentials, and the results suggest that amongst the series, compounds 8c, and 8e show the promising inhibition of the enzyme, and might act as lead molecules for anti-diabetic activities. To understand the mode of action in silico molecular docking and ADME screening were performed.
“…The C–H...O intermolecular interactions stabilizes the crystal structure (Table S4). The interactions such as C–H...π, C–O...π and π…π also stabilizes the structure, and leads to the R 2 2 (14), R 2 2 (10) and R 2 1 (6) supramolecular synthons [ 51 , 52 , 53 ] as shown in Figure 3 . Figure 3 Intermolecular interactions leading to the supramolecular ring motif.…”
Section: Resultsmentioning
confidence: 99%
“…HSA also revealed the role of C–H...π and π...π interactions in stability of the crystal structure. The shape index, and curvedness generated in the range of -1.0 au to 1.0 au ( Figure 4 b), and -4.0 au to 0.4 au ( Figure 4 c), respectively to analyze the π-stacking interactions [ 53 , 58 , 59 ]. Figure 4 (a) d norm ; (b) shape index; and (c) curvedness mapped with Hirshfeld surface.…”
The current study demonstrates the synthesis of coumarin-triazole hybrids 8 (a-e) in four steps starting from substituted salicylaldehyde 1 (a-e), and diethyl malonate 2. The spectroscopic studies provide the structure proofs of the new compounds, and the molecular structure of an intermediate 3a by crystallographic studies. The crystal structure analysis revealed the C-H...O, C-H... π, CO ...π and π...π molecular interactions. Further, the intermolecular interactions were quantified using Hirshfeld surface analysis and the DFT method B3LYP functional with 6-311þþ G (d,p) basis set was employed to optimize the molecular geometry. The synthesized new coumarintriazole hybrids, 8 (a-e) were screened for their α-amylase inhibitory potentials, and the results suggest that amongst the series, compounds 8c, and 8e show the promising inhibition of the enzyme, and might act as lead molecules for anti-diabetic activities. To understand the mode of action in silico molecular docking and ADME screening were performed.
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