Photoluminescence property and solvation studies on (E)-N-(pyrimidin-2yl)-4-((3,4,5-trimethoxy benzylidede) amino) benzene sulfonamide; Synthesis, structural, topological analysis, antimicrobial activity and molecular docking studies

Elangovan, N.; Alomar, Suliman Yousef; Sowrirajan, S.; Rajeswari, B.; Nawaz, Asad; Kalanthoden, Abdul Nasar

doi:10.1016/j.inoche.2023.111019

Cited by 24 publications

(3 citation statements)

References 82 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…NMR spectroscopy is an influential analytical technique employed for the examination of molecular structure and dynamics. NMR spectra yield data regarding the nuclear surroundings of certain atoms within a given sample [ 35 ]. Chemical shift is a measure of the electronic surroundings of a nucleus [ 36 ].…”

Section: Resultsmentioning

confidence: 99%

Synthesis, solvent role, absorption and emission studies of cytosine derivative

Elangovan,

Arumugam,

Almansour

et al. 2024

Heliyon

Self Cite

View full text Add to dashboard Cite

Section: Resultsmentioning

confidence: 99%

Synthesis, solvent role, absorption and emission studies of cytosine derivative

Elangovan,

Arumugam,

Almansour

et al. 2024

Heliyon

Self Cite

View full text Add to dashboard Cite

“…The vibrational modes shown by the C=N group demonstrate a high degree of sensitivity to alterations in the immediate surroundings, leading to notable variations in the spectra of nitrogen-bound molecules. [3] The C=N stretching band holds considerable importance and is frequently observed within the region of 1690-1640 cm À 1 , which corresponds to the imine functional group. In the present study, calculated section CN stretching vibrations are 1749, 1649, 1618, 1441, 1258, 1244, 985, 905, 793, 348 and 323 cm À 1 .…”

Section: Cn Vibrationmentioning

confidence: 99%

“…Schiff bases have garnered significant attention in academic research due to their extensive range of applications across various disciplines, including coordination chemistry and pharmaceutical sciences. [3] The synthesis of these compounds involves the condensation reaction between a primary amine and an aldehyde or ketone, resulting in the production of an imine bond. The resultant chemical, known as the Schiff base, has the potential for further modifications to provide derivatives that possess customized features.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

Elangovan,

Sowrirajan,

Arumugam

et al. 2024

ChemistrySelect

Self Cite

View full text Add to dashboard Cite

A new class of (N‐(pyrimidin‐2‐yl)‐4‐((1,7,7‐trimethylbicyclo [2.2.1] heptan‐2‐ylidene) amino) benzenesulfonamide (CDA) was synthesized from commercially available camphor and sulfadiazine. The synthesized Schiff‐base was characterized by FT‐IR, 1H and 13C NMR spectroscopic analyses. The HOMO, LUMO, MEP, chemical reactivity parameters, and NBO were calculated using the WB97XD/cc‐pVDZ basis set. For better understanding, the electronic absorption and emission of the compound were recorded using UV‐Vis and fluorescence spectra. Molecular docking simulations were investigated between ligand (compound) and target protein. The computational results correlate well with observed values. The frontier molecular orbital energy gap (3.78 eV) revealed that the studied molecule has higher polarizability and chemical reactivity with lower kinetic stability. In addition, compound showed the highest binding score −5.72 kcal/mol, which was confirmed by a molecular docking simulation.

show abstract

Synthesis, Antimicrobial Evaluation, Molecular Docking, and ADME Studies of Some Novel 3‐Hydroxypyridine‐4‐one Derivatives

Sadeghian,

Zare,

Goshtasbi

et al. 2023

ChemistrySelect

View full text Add to dashboard Cite

A new class of 3‐hydroxypyridine‐4‐one derivatives was synthesized and screened against several Gram‐positive and Gram‐negative bacteria, as well as two species of fungi. Among these synthesized compounds, the substituted derivatives with ortho‐ and para‐nitro and para‐methoxy groups showed the highest antibacterial activities against S. aureus and E. coli species with MIC value of 32 μg/mL, which were more potent compared to ampicillin as a reference drug. Furthermore, the substituted derivatives with ortho‐methoxy, ortho‐, para‐chloride, ortho‐, and para‐hydroxy groups exhibited MIC values of 64 μg/mL against S. aureus and E. coli species. In addition, the synthesized compounds were evaluated for their antifungal activities against C. albicans and A. niger strains. The best antifungal activity was observed for compounds with ortho‐methoxy, ortho‐hydroxy, and para‐methyl substitutions against A. niger species with MIC values of 64 μg/mL. The analysis of the antimicrobial results revealed that the type and position of the phenyl ring substituents greatly influence the antimicrobial activities of the synthesized compounds. Subsequently, molecular docking studies on E. coli species were performed to predict the interaction mode of these compounds in the active site of the receptor. Also, in silico ADME profile outputs showed that the compounds comply with the rule of five.

show abstract

Photoluminescence property and solvation studies on (E)-N-(pyrimidin-2yl)-4-((3,4,5-trimethoxy benzylidede) amino) benzene sulfonamide; Synthesis, structural, topological analysis, antimicrobial activity and molecular docking studies

Cited by 24 publications

References 82 publications

Synthesis, solvent role, absorption and emission studies of cytosine derivative

Synthesis, solvent role, absorption and emission studies of cytosine derivative

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

Synthesis, Antimicrobial Evaluation, Molecular Docking, and ADME Studies of Some Novel 3‐Hydroxypyridine‐4‐one Derivatives

Contact Info

Product

Resources

About