Fluorescence property and solvent effect on m-bromosalicylaldehyde derivative; insights from synthesis, characterization, antimicrobial activity and computational studies

Priya, C. Geetha; Venkatraman, B.R.; Sowrirajan, S.; Elangovan, N.; Arumugam, Natarajan; Almansour, Abdulrahman I.; Mahalingam, Sakkarapalayam M.

doi:10.1016/j.chphi.2023.100323

Cited by 4 publications

(1 citation statement)

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“…[11] The essentiality of these compounds lies in their direct combination, versatile reactivity, and extensive scope of utilization, rendering them crucial instruments for scholars in numerous scientific fields. [12] Consequently, they facilitate the progression of knowledge and practical implementations, thereby stimulating innovation and development in both fundamental comprehension and applied contexts. In this paper, we synthesize a novel Schiff base and compare the DFT method.…”

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

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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.

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Section: Introductionmentioning

confidence: 99%