Illumination of the structure of sulfa compounds with biological activity by DFT method, investigation of ADME properties

Today, computer-assisted drug design (CADD) provides us with information about the probability of a compound to be a potentially good drug. In addition, it has recently become important to predict ADME parameters in drug discovery and development, screening numerous compounds for ADME or where access to physical samples is limited. Sulfonamide derivatives are used as drugs in the treatment of various diseases. In this study; synthesized within the scope of TUBITAK project numbered 117Z749, 2-hydroxy-5-methylbenzaldehyde sulfamethoxazole Schiff base (L), bis (2-hydroxy-5-methyl benzaldehyde sulfa methoxazole) palladium (II) and bis (2-hydroxy-5-methylbenzaldehyde sulfa methoxazole) copper (II) sulfonamide derivative by optimizing the structures of the compounds, the lowest energy structures were obtained. Then, NMR chemical shift values, vibration frequencies and Non-Linear Optical (NLO) properties of all compounds were calculated using optimized geometric parameters. Three-dimensional molecular electrostatic potential (MEP) maps of the compounds, HOMO-LUMO molecular orbital energies and chemical reactivity descriptors were also investigated using the DFT method. Finally, the ADME properties of the compounds were calculated and it was evaluated whether they could be used as drugs. The results showed that Schiff base ligand has the potential to be a drug by providing ADME properties compared to metal complexes.