Article

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

N. ElangovanResearch Centre for Computational and Theoretical Chemistry, Anjalam- 621208 Musiri Tiruchirappalli, Tamilnadu IndiaS. SowrirajanResearch Centre for Computational and Theoretical Chemistry, Anjalam- 621208 Musiri Tiruchirappalli, Tamilnadu IndiaNatarajan ArumugamDepartment of Chemistry College of Science King Saud University P.O. Box 2455 Riyadh 11451 Saudi ArabiaAbdulrahman I. AlmansourDepartment of Chemistry College of Science King Saud University P.O. Box 2455 Riyadh 11451 Saudi ArabiaMohammad AltafDepartment of Chemistry College of Science King Saud University P.O. Box 2455 Riyadh 11451 Saudi ArabiaSakkarapalayam M. MahalingamDepartment of Chemistry 720 Clinic Drive Purdue University West Lafayette Indiana 47907 USA

2024en

ABI

Abstract

Abstract 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, 1 H and 13 C 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.

Identifiers

DOI: 10.1002/slct.202303582

Citations and references

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