Correlating the charge transfer efficiency of metallic sulfa-isatins to design efficient NLO materials with better drug designs.

The present study presents synthesis, characterization and first principle studies on metal chelates, (1-12), of sulfonamide-isatin reacted ligands (S1-S3). All the products were evaluated by various physical and spectral (UV, IR, NMR, MS) means. The octahedral geometry for Co+2, Ni+2 and Zn+2, while square planner geometry for Cu+2 chelates were confirmed by their spectroscopic and magnetic data. Their physical chemistry investigation show the ability of aromatic rings to stabilize sulfonamide rings across NH-π interactions at their optimized geometries. The nonlinear optical response for all the compounds disclosed that the z-axis has the most contributions. An efficient electron injection and hole studies for Au and Al electrodes having the energies of - 0.1-3.1 and 0.0-11.8 eV respectively were noted. Their bioactive character was shown by global reactivity calculated from FMO energy gaps. The enzyme inhibitory results were found to be 45-61% and IC50 = 102-122 µL, for compound (4), (10), (8), (5) and (12) against the amylase, protease, acetylcholinesterase (AChE), and butyrylcholinesterase (BChE) respectively The antibacterial findings showed significant action having 11-17 mm for (2), (7) and (10) for bacterial species, Escherichia coli and Micrococcus luteus. The DPPH and ferric reducing power assay was used to evaluate the antioxidant capacity with 49.0 ± 0.09-66.2 ± 0.08% and IC50 = 102.3-122.4 µL range. In comparison to ligands, the results showed that all metal chelates had higher bioactivity. The chelation was the primary cause of their increased bioactivity. These findings suggested that such metal-based compounds might be used as antimicrobial, and antioxidant options in future to cope drug resistance.