Molecular Spectroscopy and Molecular Docking Studies On (e)-1-(4-bromobenzylidene) Thiourea - Molecular Spectroscopy and Molecular Docking Studies On (e)-1-(4-bromobenzylidene) Thiourea - Open Access Pub

The organic molecule (E)-1-(4-bromobenzylidene)thiourea (BBTU) have been synthesized and characterized using FT-IR and FT-Raman spectral studies. The quantum chemical calculations of BBTU have been studied using DFT/B3LYP/6-31G(d,p) level of theory. The stable conformer is identified by the potential energy surface scan. The complete vibrational assignments were performed on the basis of PED analysis with the help of SQM method. NBO analysis was carried out to explore the various conjucative/hyperconjucative interactions within the molecule and their second order stabilization energy. The NLO activity of BBTU is calculated and compared with the standard Urea molecule. The energies of the FMOs are used for the determination of global reactivity descriptors. The electrophilic and nucleophilic charge sites were identified by the molecular electrostatic potential mapped surface. The molecular docking of BBTU is carried out with the receptors of 3U2D and 1JIJ to screen the bacterial activity. DOI10.14302/issn.2377-2549.jndc-18-1933 The consideration products of carbonyl compounds and primary amines are often named as Schiff bases. They are also known as azomethines or anils or imines. The >C=N-group is present in organic molecules of fundamental importance. They have got extensive application in biological and industrial fields. Schiff bases with potential pharmaceutical use were synthesized 1, 2. Schiff bases have been reported for their biological properties, such as anti-bacterial, anti-fungal, anti-inflammatory, analgesic, anti-convulsant, anti-tubercular, anti-cancer, anti-oxidant and anti-helmintic activities 3, 4, 5, 6, 7, 8, 9, 10, 11. Schiff base metal complexes have applications in the areas from material science to biological sciences. They have been widely studied because they have anti-cancer and herbicidal applications 12, 13. Schiff base complexes show greater biological activity than free ligands. The DNA binding, cytotoxicity and apoptosis induction activity were studied for Schiff base copper(II) complexes 14. A rather commonly used technique regards the development of fluorescent chemosensor quenching of fluorescence by interaction with anions. The sensors can provide fast and visible color changes from yellow to red in the presence of strong basic anions. Over the past 10 years, several excellent chemosensors have been reported for recognition and sensing of anions with high selectivity and sensitivity 15, 16, 17, 18, 19. The uses of Schiff bases and their metal complexes as photovoltaic material has gained interest due to their easy