Hydrogen bond docking preference in furans: O H ⋯ π vs. O H ⋯ O

Jiang, Xiaotong; Tsona, Narcisse T.; Tang, Shanshan; Du, Lin

doi:10.1016/j.saa.2017.10.006

Cited by 22 publications

(17 citation statements)

References 57 publications

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“…33 Previous studies on small hydrogen-bonded molecular clusters were found to offer very accurate electronic energetics, vibrational frequencies, structural information, and so forth. 24,34−38 Moreover, the Dunning’s correlation consistent triple-zeta basis set (cc-pVTZ) was used throughout the computational process. Vibrational frequencies of the optimized structures were computed at the same level of theory to confirm the nature of stationary points.…”

Section: Methodsmentioning

confidence: 99%

Molecular Understanding of Solvents and Glycitein Interaction during Extraction

et al. 2019

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Hydrogen bonding interaction plays a crucial role in liquid systems. Methanol, ethanol, and acetone are the most commonly used solvents to extract isoflavones from soybeans. The structural and electronic properties of the molecular clusters of naturally occurring glycitein with solvents were investigated using the density functional theory method employing the B3LYP-D3/cc-pVTZ approach. The influence of the solvent was carried out by using the polarized continuum model (PCM). The geometry optimization, vibrational frequencies, and topological parameters have been assessed at the same level of theory. From the molecular structure and thermodynamic point of view, the most stable structures are formed by the interaction between the carbonyl group of glycitein and MeOH or EtOH. For acetone–glycitein, the strongest interaction is formed by the interaction of the hydroxyl group of glycitein with the carbonyl group of acetone. All the hydrogen bonds in the MeOH/EtOH/acetone–glycitein complexes are closed-shell interactions. This study can help increase the efficiency of extraction.

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Section: Methodsmentioning

confidence: 99%

Molecular Understanding of Solvents and Glycitein Interaction during Extraction

et al. 2019

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“…on small hydrogen bonded clusters. [21][22][23][24][25][26] All optimizations performed in solution were carried out by utilizing the default self-consistent reaction eld (SCRF) method with the integral equation formalism variant model (the IEFPCM procedure) in Gaussian09. 27 The structure is stabilized, and it is due to immersion in solution (DE S ) and the total inter-molecular interaction energy (DE INT ) were calculated by making use eqn (1) and (2), respectively.…”

Section: Methodsmentioning

confidence: 99%

Molecular interaction between MeOH and genistein during soy extraction

et al. 2019

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“…Figure 2 displays the highest scoring model with the distances between CBP, nearby residues and the iron moiety in the protoporphyrin ring system measured in angstroms (Å). CBP highest scoring docking models presented no hydrogen bonds, albeit dipole interactions were seen (Figure 2A), which is a common occurrence in docking models [8,9,10]. However, the distance between CBP and the iron moiety in the protoporphyrin ring is nonetheless too distant to seemingly promote catalysis (19.5 Å).…”

Section: Resultsmentioning

confidence: 91%

Investigation of Cyclobenzaprine Interactions with P450 Cytochromes CYP1A2 and CYP3A4 through Molecular Docking Tools

Thomaz

Rodrigues

Machado

et al. 2019

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Cyclobenzaprine (CBP) is a centrally acting muscle relaxant whose myriad of therapeutic applications imply the need of better understanding its pharmacokinetics and thermodynamics. Henceforth, this work was concerned with an in silico investigation of CBP main metabolizers in the human organism, namely CYP1A2 and CYP3A4. For this purpose, computational methods were employed, such as molecular docking and other semi-empirical approaches. Results evidenced that the model herein depicted for CBP-CYP1A2 may not reproducibly represent the physiological interaction between CBP and this enzyme. Moreover, CBP-CYP3A4 docking results evidence thermodynamic feasibility of the molecular docking model and were further corroborated by literature, what may reproducibly represent a possible interaction between CBP and this macromolecule.

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Hydrogen bond docking preference in furans: O H ⋯ π vs. O H ⋯ O

Cited by 22 publications

References 57 publications

Molecular Understanding of Solvents and Glycitein Interaction during Extraction

Molecular Understanding of Solvents and Glycitein Interaction during Extraction

Molecular interaction between MeOH and genistein during soy extraction

Investigation of Cyclobenzaprine Interactions with P450 Cytochromes CYP1A2 and CYP3A4 through Molecular Docking Tools

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