Terahertz Spectroscopy and Molecular Modeling of Barbituric Acid

Zheng, Zh.; Ли, Ч.; Dong, Jun; Zhou, Sh.

doi:10.1007/s10812-021-01100-y

Cited by 2 publications

(4 citation statements)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Maleic hydrazide (MH), also known as 3,6-Pyridazine diol, is used primarily as a selective herbicide and temporary inhibitor of plant growth. Zheng et al used the THz-TDS system to test the absorption spectra of the polymorphic forms of MH (MH2 and MH3) in the range 0.25–2.25 THz at room temperature ( Zheng et al, 2022 ). The THz-fingerprint information of the two polymorphisms was completely different.…”

Section: Application In Analyses Of Chemical Drugsmentioning

confidence: 99%

“…Zheng et al used THz-TDS technology to analyze the THz spectra of paracetamol tablets before and after metamorphism in the 0.3–4.5 THz band ( Zheng et al, 2021 ). The absorption peak of the unspoiled tablet was consistent with that of the standard.…”

Section: Application In Analyses Of Chemical Drugsmentioning

confidence: 99%

“…Frontiers in Bioengineering and Biotechnology frontiersin.org absorption spectra of the polymorphic forms of MH (MH2 and MH3) in the range 0.25-2.25 THz at room temperature (Zheng et al, 2022). The THz-fingerprint information of the two polymorphisms was completely different.…”

Section: Nomentioning

confidence: 99%

“…A new absorption peak near the 1.50-THz position of expired compound paracetamol and amantadine-hydrochloride tablets indicated that some of its chemical components had changed, which could be used to identify expired drugs. Zheng et al used THz-TDS technology to analyze the THz spectra of paracetamol tablets before and after metamorphism in the 0.3-4.5 THz band (Zheng et al, 2021). The absorption peak of the unspoiled tablet was consistent with that of the standard.…”

Section: Analyses Of Other Chemical Drugsmentioning

confidence: 99%

See 3 more Smart Citations

Progress in application of terahertz time-domain spectroscopy for pharmaceutical analyses

Huang

Deng

Xia

et al. 2023

Front. Bioeng. Biotechnol.

View full text Add to dashboard Cite

Terahertz time-domain spectroscopy is an analytical method using terahertz time-domain pulses to study the physical and chemical properties of substances. It has strong potential for application in pharmaceutical analyses as an original non-destructive, efficient and convenient technology for spectral detection. This review briefly introduces the working principle of terahertz time-domain spectroscopy technology, focuses on the research achievements of this technology in analyses of chemical drugs, traditional Chinese medicine and biological drugs in the past decade. We also reveal the scientific feasibility of practical application of terahertz time-domain spectroscopy for pharmaceutical detection. Finally, we discuss the problems in practical application of terahertz time-domain spectroscopy technology, and the prospect of further development of this technology in pharmaceutical analyses. We hope that this review can provide a reference for application of terahertz time-domain spectroscopy technology in pharmaceutical analyses in the future.

show abstract

Section: Application In Analyses Of Chemical Drugsmentioning

confidence: 99%

Section: Application In Analyses Of Chemical Drugsmentioning

confidence: 99%

Section: Nomentioning

confidence: 99%

Section: Analyses Of Other Chemical Drugsmentioning

confidence: 99%

See 2 more Smart Citations

Progress in application of terahertz time-domain spectroscopy for pharmaceutical analyses

Huang

Deng

Xia

et al. 2023

Front. Bioeng. Biotechnol.

View full text Add to dashboard Cite

show abstract

Investigating Functionalization Impacts on Structural Features of Barbituric Acid Derivatives: DFT Approach

Hajali

Manesh

Seif

2021

MGC

View full text Add to dashboard Cite

Density functional theory (DFT) calculations were performed to investigate electronic and structural properties of barbituric acid (BA) and sixtheen of its derivatives to show impacts of structural functionalization on the features of parent BA. The models were optimized and the minimum energy structures were confirmed by frequency calculations. Molecular and atomic descriptors were evaluated for the optimized models, in which the results of formation binding strength and molecular orbital features indicated significance of such functionalization processes on the observed properties. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) and their related parameters all indicated magnitudes of changes from one molecule to another one. Furthermore, atomic scale quadrupole coupling constants (Cq) were evaluated for the nitrogen and oxygen atoms of BA compounds showing significance of structural functionalization impacts on the atomic properties of parent BA. As a consequence, such structural analyses of BA compounds could show their characteristic features for further developments especially for their efficient pharmaceutical applications.

show abstract

Terahertz Spectroscopy and Molecular Modeling of Barbituric Acid

Cited by 2 publications

References 17 publications

Progress in application of terahertz time-domain spectroscopy for pharmaceutical analyses

Progress in application of terahertz time-domain spectroscopy for pharmaceutical analyses

Investigating Functionalization Impacts on Structural Features of Barbituric Acid Derivatives: DFT Approach

Contact Info

Product

Resources

About