Synthesis, spectroscopic characterization, electronic elucidation, chemical reactivity, topological and molecular docking investigations of cefadroxil sulfoxide DOI
X. Mary Josephine,

R. Raj Muhamed,

T. Gnanasambandan

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 412, P. 125870 - 125870

Published: Aug. 30, 2024

Language: Английский

Investigating the Molecular Interactions of Two Long-Chain PFASs with Human Serum Albumin: Insights from Multispectral Analysis and Computational Methods DOI
Yao Wu, Erdeng Du, Xichen Wang

et al.

Biochemical and Biophysical Research Communications, Journal Year: 2025, Volume and Issue: 751, P. 151356 - 151356

Published: Feb. 1, 2025

Language: Английский

Citations

0
Synthesis, characterization, DFT, ADMET, MD analysis and molecular docking of C-3 functionalized imidazo[1,2-a]pyridine motifs DOI
Walid Daoudi, Mohamed Azzouzi, Mohamed Aaddouz

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1312, P. 138658 - 138658

Published: May 17, 2024

Language: Английский

Citations

3
The experimental and DFT approaches on electronic, thermal and conductivity properties of non-linear optical bearing fused aromatic chalcones towards prospective OLEDs DOI
Wan M. Khairul, Anisatul Aqidah tagiling,

Ain Qarina Muzaman

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1319, P. 139585 - 139585

Published: Aug. 6, 2024

Language: Английский

Citations

3
Synthesis, spectroscopic, chemical reactivity, topology analysis and molecular docking study of ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate DOI Creative Commons

I. Umadevan,

R. Rajasekaran,

M. Anto Bennet

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(3), P. e24588 - e24588

Published: Jan. 17, 2024

The organofluorine hexahydropyrimidine derivatives are used in the drug discovery due to its steric nature hydrogen and extreme electronegativity. Ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate (ETP5C) compound was synthesized characterized by NMR (13C 1H), FT-IR UV–Vis spectroscopic techniques for experimentally theoretically elemental analyses, mass spectra also investigated. most stable structure of molecule studied PES analysis gas liquid medium. structural parameters such as bond length angle title have been obtained DFT/B3LYP/6–311++G (d,p) set compared with structurally related experimental data compounds. π-to-π* transition ETP5C is identified using absorption spectral analysis. In addition, chemical stability reactivity investigated HOMO-LUMO minimal energy gap (4.6255 eV) clearly explains that more reactive receptors. nucleophilic electrophilic regions active sites shown MEP, ELF, LOL Fukui functions. second order optical effect has explained NLO docking performed antineoplastic proteins exhibit against development tumor cells.

Language: Английский

Citations

2
Synthesis, spectroscopic characterization, electronic elucidation, chemical reactivity, topological and molecular docking investigations of cefadroxil sulfoxide DOI
X. Mary Josephine,

R. Raj Muhamed,

T. Gnanasambandan

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 412, P. 125870 - 125870

Published: Aug. 30, 2024

Language: Английский

Citations

0