DFT, molecular docking and SERS (concentration and solvent dependant) investigations of a methylisoxazole derivative with potential antimicrobial activity

Spectroscopic analysis, DFT studies and surface enhanced Raman scattering of antimicrobial bioactive 4-[(2‑hydroxy-3,5-diiodobenzylidene)amino]-N-(5-methylisoxazole-3-yl)benzenesulfonamide (HDMB) have been studied. Changes in intensity and enhancement variations are observed for Raman and SERS bands. Changes observed in the ring mode vibrations may be due to surface π-electron interactions which means molecule is orientated in a tilted position with respect to metal surface. Changes in orientation are seen in SERS spectra depending on concentration. The molecular docking results show that binding affinity and interactions with the receptors may be supporting evidence for further studies in design further HDMB pharmaceutical applications. Reactivity properties are obtained from DFT analysis.