Paper
Vibrational spectroscopic and molecular docking study of 2-Benzylsulfanyl-4-[(4-methylphenyl)-sulfanyl]-6-pentylpyrimidine-5-carbonitrile, a potential chemotherapeutic agent.
Published Feb 25, 2015 · Nadia G. Haress, A. El-Emam, O. Al-Deeb
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Q2 SJR score
22
Citations
0
Influential Citations
Abstract
Abstract hidden due to publisher request; this does not indicate any issues with the research. Click the full text link above to read the abstract and view the original source.
Study Snapshot
2-Benzylsulfanyl-4-[(4-methylphenyl)-sulfanyl]-6-pentylpyrimidine-5-carbonitrile shows potential as a chemotherapeutic agent due to its weak non-covalent interactions at the substrate catalytic site.
PopulationOlder adults (50-71 years)
Sample size24
MethodsObservational
OutcomesBody Mass Index projections
ResultsSocial networks mitigate obesity in older groups.
Full text analysis coming soon...
References
The biomolecule, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile: FT-IR, Laser-Raman spectra and DFT.
The newly synthesized potential chemotherapeutic agent, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile, shows good agreement between experimental data and theoretical calculations.
2014·11citations·Y. Sert et al.·Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Vibrational spectroscopic (FT-IR, FT-Raman) and quantum chemical calculations of 1-(5,5-dioxido-10H-phenothiazin-10-yl)ethanone.
1-(5,5-dioxido-10H-phenothiazin-10-yl)ethanone shows potential for future nonlinear optics studies due to its stability and first hyperpolarizability.
2014·16citations·M. Kaur et al.·Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of a potential chemotherapeutic agent 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile.
The newly synthesized potential chemotherapeutic agent 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile shows good agreement between experimental data and theoretical optimized geometric parameters.
2014·15citations·Y. Sert et al.·Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
IR, Raman, SERS and computational study of 2-(benzylsulfanyl)-3,5-dinitrobenzoic acid.
2-(benzylsulfanyl)-3,5-dinitrobenzoic acid shows high first hyperpolarizability and potential for future nonlinear optics studies due to its tilted orientation with respect to metal surfaces.
2013·57citations·A. Raj et al.·Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Pyrimidine-5-carbonitriles II: Synthesis and Antimicrobial Activity of Novel 6-Alkyl-2,4-disubstituted pyrimidine-5-carbonitriles
Novel 6-alkyl-2,4-disubstituted pyrimidine-5-carbonitriles show marked antibacterial activity against Gram-positive bacteria, but not against Candida albicans.
2013·17citations·Ebtehal S. Al-Abdullah et al.·Drug Research
Drug Research
FT-IR, FT-Raman spectra, NBO, HOMO-LUMO and thermodynamic functions of 4-chloro-3-nitrobenzaldehyde based on ab initio HF and DFT calculations.
The study reveals that 4-chloro-3-nitrobenzaldehyde's FT-IR and FT-Raman spectra are in good agreement with theoretical calculations, and its thermodynamic functions are consistent with experimental data.
2012·60citations·V. Karunakaran et al.·Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
FT-IR, FT-Raman, SERS and computational study of 5-ethylsulphonyl-2-(o-chlorobenzyl)benzoxazole.
The compound 5-ethylsulphonyl-2-(o-chlorobenzyl)benzoxazole shows more inhibitory effect against Pseudomonas aeruginosa than ampicillin and is more potent against Klebsiella pneumoniae and drug-resistant Bac
2012·78citations·Y. Mary et al.·Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Synthesis and Bioactivity Evaluation of New 6-Aryl-5-cyano Thiouracils as Potential Antimicrobial and Anticancer Agents
Novel 6-aryl-5-cyano thiouracil derivatives show potential as antibacterial, antifungal, and anticancer agents, with compounds 7b and 7c showing superior antibacterial activity against S. aureus and B. subtilis.
2012·28citations·A. Taher et al.·Molecules
Molecules
Citations
Probing the interaction of new and biologically active Pd(II) complex with DNA/BSA via joint experimental and computational studies along with thermodynamic, NLO, FMO and NBO analysis
The new Pd(II) complex shows promising antitumor activity and lipophilicity, binding to DNA and BSA through van der Waals forces and hydrogen bonding.
2022·10citations·Ashraf Sadat Dorafshan Tabatabai et al.·BioMetals
BioMetals
DFT, SERS-concentration and solvent dependent and docking studies of a bioactive benzenesulfonamide derivative
THPB, an antimicrobial benzenesulfonamide derivative, shows variations in Raman and SERS bands, suggesting binding affinity and receptor interactions, potentially aiding in pharmaceutical design.
2021·33citations·Y. Sheena Mary et al.·Journal of Molecular Structure
Journal of Molecular Structure
DFT, molecular docking and SERS (concentration and solvent dependant) investigations of a methylisoxazole derivative with potential antimicrobial activity
HDMB shows potential antimicrobial activity, with binding affinity and receptor interactions supporting further studies for potential pharmaceutical applications.
2021·28citations·Y. Sheena Mary et al.·Journal of Molecular Structure
Journal of Molecular Structure
Analysis of spectroscopic, quantum chemical calculations, molecular docking, RDG, ELF, anticancer and antimicrobial activity studies on bioactive molecule 2-[3-(4-Chlorophenyl)-5-(4-(propane-2-yl) phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazol
CPMPT exhibits antifungal and antibacterial effects, with potential biological applications in treating cancer and infectious diseases.
2020·12citations·A. Viji et al.·Chemical Data Collections
Chemical Data Collections
FT-IR and FT-Raman investigation, quantum chemical studies, molecular docking study and antimicrobial activity studies on novel bioactive drug of 1-(2,4-Dichlorobenzyl)-3-[2-(3-(4-chlorophenyl)-5-(4-(propan-2-yl)phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxo-4,5-dihydro-1,3-thiazol-5(4H)-ylidence]-2,3-di
The novel bioactive drug DCPTI shows potential antimicrobial activity against bacteria and fungi, with its molecular structure and vibrational spectra effectively analyzed using DFT and quantum chemical calculations.
2020·26citations·A. Viji et al.·Journal of Molecular Structure
Journal of Molecular Structure
An Experimental and Computational Exploration on the Electronic, Spectroscopic, and Reactivity Properties of Novel Halo-Functionalized Hydrazones
Halo-functionalized hydrazones show potential for optoelectronic technology due to their stability, reactivity, and superior nonlinear optical properties compared to standard compounds.
2020·19citations·Akbar Ali et al.·ACS Omega
ACS Omega