XRD structure and vibrational analysis of DL-β-Leucine, as aided by DFT tetramer model and characterized by NBO, AIM and NCI calculations

Prabhu, Madhuri D.; Yenagi, Jayashree; Kamat, Vinayak; Tonannavar, J.

doi:10.1016/j.molstruc.2020.128495

Cited by 14 publications

(1 citation statement)

References 56 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…DL−β−leucine is a less abundant β−amino acid compared to its α−analogues but exists in nature both in free-form and peptide−bound states. Although little research has been conducted, previous research for gestational diabetes mellitus using LC−MS has identified it, suggesting its potential specific functions as analogs of leucine, one of the essential amino acids, in preterm infants [66]. In summary, the upregulation of certain essential amino acids in the HM group indicates a significant impact on metabolism immediately after preterm birth.…”

Section: Efficacy Of Human Milk In Premature Infants From a Substance...mentioning

confidence: 90%

Biochemical Profiling of Urine Metabolome in Premature Infants Based on LC−MS Considering Maternal Influence

Mok,

Song,

Hahn

et al. 2024

Nutrients

View full text Add to dashboard Cite

In this study, Liquid Chromatography–Mass Spectrometry (LC-MS)-based metabolomics profiling was conducted to elucidate the urinary profiles of premature infants during early and late postnatal stages. As a result, we discovered significant excretion of maternal drugs in early−stage infants and identified crucial metabolites like hormones and amino acids. These findings shed light on the maternal impact on neonatal metabolism and underscore the beneficial effects of breastfeeding on the metabolism of essential amino acids in infants. This research not only enhances our understanding of maternal–infant nutritional interactions and their long−term implications for preterm infants but also offers critical insights into the biochemical characteristics and physiological mechanisms of preterm infants, laying a groundwork for future clinical studies focused on neonatal development and health.

show abstract

Section: Efficacy Of Human Milk In Premature Infants From a Substance...mentioning

confidence: 90%

Biochemical Profiling of Urine Metabolome in Premature Infants Based on LC−MS Considering Maternal Influence

Mok,

Song,

Hahn

et al. 2024

Nutrients

View full text Add to dashboard Cite

show abstract

DFT investigation on the structural and vibrational behaviours of the non-protein amino acids in hybrid explicit/continuum solvent: a case of the zwitterions γ-aminobutyric and α − aminoisobutyric acids

Dague,

Koyambo-Konzapa,

Nose

et al. 2023

J Mol Model

View full text Add to dashboard Cite

Computational investigation of dimethoate and β-cyclodextrin inclusion complex: molecular structures, intermolecular interactions, and electronic analysis

et al. 2023

View full text Add to dashboard Cite

The proposed study concerns the inclusion complexation of dimethoate (DMT) in the β-cyclodextrin (β-CD) molecule cage using a 1:1 stoichiometry. The interactions between DMT and -CD were evaluated using PM7 and DFT in water and gas with base 6-31G(d,p); using the CAMB3LYP functional.All approaches agree with the optimal 3D structure, which includes full DMT inclusion in the CD cavity. Complexation, LUMO, and HOMO energies were computed. The natural bond orbital (NBO) and UV-visible calculations were determined and discussed. Additionally, the non-covalent intermolecular interactions between dimethoate and β-cyclodextrin are investigated through: reduced density gradient (RDG), non-covalent interaction (NCI) and independent gradient model (IGM) that the main forces stabilizing the examined inclusion complex are H-bond and Van Der Waals interactions. Furthermore, the energy decomposition analysis (EDA) emphasizes the importance of the H-bond as attractive interactions.

show abstract

XRD structure and vibrational analysis of DL-β-Leucine, as aided by DFT tetramer model and characterized by NBO, AIM and NCI calculations

Cited by 14 publications

References 56 publications

Biochemical Profiling of Urine Metabolome in Premature Infants Based on LC−MS Considering Maternal Influence

Biochemical Profiling of Urine Metabolome in Premature Infants Based on LC−MS Considering Maternal Influence

DFT investigation on the structural and vibrational behaviours of the non-protein amino acids in hybrid explicit/continuum solvent: a case of the zwitterions γ-aminobutyric and α − aminoisobutyric acids

Computational investigation of dimethoate and β-cyclodextrin inclusion complex: molecular structures, intermolecular interactions, and electronic analysis

Contact Info

Product

Resources

About