Abstract
A new Schiff base was prepared by the condensation between the sulfa drug sulfadiazine and 5-nitrovanilline to form 4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(pyrimidin-2-yl) benzene sulfonamide (5NVDA). Spectral studies have been performed to confirm the structure of the compound. Electronic structure of the compound was studied using DFT B3LYP/aug-cc-pVDZ level. Detailed potential energy distribution and vibrational assignments were made with the help of scaled simulated spectrum. UV spectra in DMSO medium showed a strong peak at 335 nm, which is in consistent with TDDFT simulations using CAM-B3LYP functional. Frontier orbitals were analyzed and found that the compound is easily polarizable, but stable. The compound was stabilized by extensive delolcaltaion of electrons. Durg likeness studies proved that this compound is an ideal candidate to be used as a drug and PASS studies showed that it shows binding to HIV RNA activity, which is confirmed by molecular docking studies with docking score of −8.4 kcal/mol.