Fluorescent Azomethine by the Condensation of Sulfadiazine and 4-Chlorobenzaldehyde in Solution: Synthesis, Characterization, Solvent Interactions, Electronic Structure, and Biological Activity Prediction

Abstract

The Schiff base was synthesized and characterized with Infrared, Raman, UV, fluorescence, and NMR studies. The present work is theoretically investigated using DFT/WB97XD/cc-pVTZ basis set. The local energy decomposition (LED) has been performed using PBE0-D3/deft-TZVP basis set and DLPNO-CCSD(T) coupled cluster level. The DFT was used to define the molecular structure and geometry of the compound. To identify the primary binding sites and weak interactions, compound was subjected to a series of topological analyses, including ELF, LOL, ALIE, and RDG. The UV-Visible spectrum was analyzed using the TD-SCF method. The DFT/WB97XD/cc-pVTZ was used to measure the HOMO-LUMO, MEP, and NLO. The NBO calculations investigate the intermolecular and intramolecular movement of charges, as well as the molecule stability. To determine whether the 4CLBDA molecule has the potential to become a drug, computational drug-likeness studies were conducted. The docking study done against the 6X7Q protein is performed and reported.